Cas no 10442-75-8 (Butanoic acid, 4-(1-naphthalenylthio)-)
10442-75-8 structure
Product Name:Butanoic acid, 4-(1-naphthalenylthio)-
CAS No:10442-75-8
MF:C14H14O2S
MW:246.324762821198
CID:97515
PubChem ID:71355736
Update Time:2025-04-18
Butanoic acid, 4-(1-naphthalenylthio)- Chemical and Physical Properties
Names and Identifiers
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- Butanoic acid, 4-(1-naphthalenylthio)-
- 4-naphthalen-1-ylsulfanylbutanoic acid
- 4-(Naphthalen-1-ylthio)butanoic acid
- DTXSID70780009
- 4-[(Naphthalen-1-yl)sulfanyl]butanoic acid
- 10442-75-8
- 4-(NAPHTHALEN-1-YLSULFANYL)BUTANOIC ACID
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- Inchi： 1S/C14H14O2S/c15-14(16)9-4-10-17-13-8-3-6-11-5-1-2-7-12(11)13/h1-3,5-8H,4,9-10H2,(H,15,16)
- InChI Key： TYZIRGASWMAMCI-UHFFFAOYSA-N
- SMILES： S(C1C=CC=C2C=CC=CC=12)CCCC(=O)O
Computed Properties
- Exact Mass: 246.07145086g/mol
- Monoisotopic Mass: 246.07145086g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 17
- Rotatable Bond Count: 5
- Complexity: 255
- 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: 3.5
- Topological Polar Surface Area: 62.6?2
Experimental Properties
- PSA: 62.60000
- LogP: 3.79670
Butanoic acid, 4-(1-naphthalenylthio)- Related Literature
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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Olga Guselnikova,Gérard Audran,Jean-Patrick Joly,Andrii Trelin,Evgeny V. Tretyakov,Vaclav Svorcik,Oleksiy Lyutakov,Sylvain R. A. Marque Chem. Sci., 2021,12, 4154-4161
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Andreas Nenning,Manuel Holzmann,Jürgen Fleig,Alexander K. Opitz Mater. Adv., 2021,2, 5422-5431
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