Cas no 756501-89-0 (3-(propan-2-yl)phenylmethanethiol)

3-(Propan-2-yl)phenylmethanethiol is a sulfur-containing aromatic compound featuring a thiol functional group attached to a benzene ring substituted with an isopropyl group. This structure imparts reactivity typical of thiols, such as nucleophilic and metal-binding properties, while the aromatic and isopropyl components contribute to stability and controlled hydrophobicity. The compound is useful in organic synthesis, particularly in the preparation of sulfur-based ligands, pharmaceuticals, and specialty chemicals. Its balanced lipophilicity and thiol reactivity make it a versatile intermediate for applications requiring selective functionalization or metal coordination. Careful handling is advised due to the thiol group’s potential odor and reactivity.
3-(propan-2-yl)phenylmethanethiol structure
756501-89-0 structure
Product Name:3-(propan-2-yl)phenylmethanethiol
CAS No:756501-89-0
MF:C10H14S
MW:166.283161640167
CID:549095
PubChem ID:45096281
Update Time:2025-05-27

3-(propan-2-yl)phenylmethanethiol Chemical and Physical Properties

Names and Identifiers

    • Benzenemethanethiol,3-(1-methylethyl)-
    • Benzenemethanethiol, 3-(1-methylethyl)- (9CI)
    • (3-propan-2-ylphenyl)methanethiol
    • 3-(propan-2-yl)phenylmethanethiol
    • SCHEMBL688440
    • 756501-89-0
    • [3-(Propan-2-yl)phenyl]methanethiol
    • DTXSID20667472
    • EN300-1842913
    • Inchi： 1S/C10H14S/c1-8(2)10-5-3-4-9(6-10)7-11/h3-6,8,11H,7H2,1-2H3
    • InChI Key： DIXFXJKBUMMICN-UHFFFAOYSA-N
    • SMILES： SCC1=CC=CC(=C1)C(C)C

Computed Properties

  • Exact Mass: 166.082
  • Monoisotopic Mass: 166.082
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 11
  • Rotatable Bond Count: 2
  • Complexity: 109
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Surface Charge: 0
  • Tautomer Count: nothing
  • XLogP3: 3.1
  • Topological Polar Surface Area: 1A^2

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Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
Enamine
EN300-1842913-1g
[3-(propan-2-yl)phenyl]methanethiol
 756501-89-0
1g
 $842.0 2023-09-19
Enamine
EN300-1842913-5g
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EN300-1842913-0.05g
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 $707.0 2023-09-19
Enamine
EN300-1842913-0.1g
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 $741.0 2023-09-19
Enamine
EN300-1842913-0.25g
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Enamine
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Enamine
EN300-1842913-1.0g
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 $871.0 2023-06-01
Enamine
EN300-1842913-2.5g
[3-(propan-2-yl)phenyl]methanethiol
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 $1650.0 2023-09-19
Enamine
EN300-1842913-5.0g
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 $2525.0 2023-06-01

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