Cas no 4619-85-6 (Benzenethiol, 4-hexyl-)
Benzenethiol, 4-hexyl- structure
Product Name:Benzenethiol, 4-hexyl-
CAS No:4619-85-6
MF:C12H18S
MW:194.336322307587
CID:1517507
PubChem ID:12582788
Update Time:2025-04-21
Benzenethiol, 4-hexyl- Chemical and Physical Properties
Names and Identifiers
-
- Benzenethiol, 4-hexyl-
- 4-hexylbenzenethiol
- DTXSID90503338
- 4-Hexylbenzene-1-thiol
- SCHEMBL1402652
- 4619-85-6
-
- Inchi： 1S/C12H18S/c1-2-3-4-5-6-11-7-9-12(13)10-8-11/h7-10,13H,2-6H2,1H3
- InChI Key： GDKQNVYPGBJRLS-UHFFFAOYSA-N
- SMILES： SC1C=CC(=CC=1)CCCCCC
Computed Properties
- Exact Mass: 194.11304
- Monoisotopic Mass: 194.11292175g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 13
- Rotatable Bond Count: 5
- Complexity: 114
- 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
- XLogP3: 4.8
- Topological Polar Surface Area: 1?2
Experimental Properties
- PSA: 0
Benzenethiol, 4-hexyl- Related Literature
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Xing Zhao,Lu Bai,Rui-Ying Bao,Zheng-Ying Liu,Ming-Bo Yang,Wei Yang RSC Adv., 2017,7, 46297-46305
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J. Matthew Kurley,Phillip W. Halstenberg,Abbey McAlister,Stephen Raiman,Richard T. Mayes RSC Adv., 2019,9, 25602-25608
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Zhixia Liu,Tingjian Chen,Floyd E. Romesberg Chem. Sci., 2017,8, 8179-8182
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Aloke Das,K. K. Mahato,Chayan K. Nandi,Tapas Chakraborty,Shridhar R. Gadre,Nikhil A. Gokhale Phys. Chem. Chem. Phys., 2002,4, 2162-2168
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Ji-Ping Wei Nanoscale, 2015,7, 11815-11832
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