Cas no 1339587-81-3 (4-(Isopropylthio)-3-methylbenzoic acid)
1339587-81-3 structure
Product Name:4-(Isopropylthio)-3-methylbenzoic acid
CAS No:1339587-81-3
MF:C11H14O2S
MW:210.292662143707
CID:2143120
Update Time:2023-08-04
4-(Isopropylthio)-3-methylbenzoic acid Chemical and Physical Properties
Names and Identifiers
-
- 4-(isopropylthio)-3-methylbenzoic acid
- FCVFHLFKDBSIDA-UHFFFAOYSA-N
- 3-methyl-4-(propan-2-ylsulfanyl)benzoic acid
- 4-(Isopropylthio)-3-methylbenzoic acid
-
- Inchi： 1S/C11H14O2S/c1-7(2)14-10-5-4-9(11(12)13)6-8(10)3/h4-7H,1-3H3,(H,12,13)
- InChI Key： FCVFHLFKDBSIDA-UHFFFAOYSA-N
- SMILES： S(C1C=CC(C(=O)O)=CC=1C)C(C)C
Computed Properties
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 14
- Rotatable Bond Count: 3
- Complexity: 204
- Topological Polar Surface Area: 62.6
4-(Isopropylthio)-3-methylbenzoic acid Related Literature
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A. B. F. da Silva,K. Capelle Phys. Chem. Chem. Phys., 2009,11, 4564-4569
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Jason Y. C. Lim,Yong Yu,Guorui Jin,Kai Li,Yi Lu,Jianping Xie Nanoscale Adv., 2020,2, 3921-3932
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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Ji-Ping Wei Nanoscale, 2015,7, 11815-11832
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