2-benzylsulfanyl-3-(3,4-dimethylphenyl)propanoic acid

C18H20O2S — CID 4881975

IUPAC2-benzylsulfanyl-3-(3,4-dimethylphenyl)propanoic acid
SMILESCc1ccc(CC(SCc2ccccc2)C(=O)O)cc1C
InChIInChI=1S/C18H20O2S/c1-13-8-9-16(10-14(13)2)11-17(18(19)20)21-12-15-6-4-3-5-7-15/h3-10,17H,11-12H2,1-2H3,(H,19,20)
InChIKeyMWSHUOPFKCDYQP-UHFFFAOYSA-N
MW300.42 g/mol
LogP4.23
Rot. Bonds6

About 2-benzylsulfanyl-3-(3,4-dimethylphenyl)propanoic acid

2-benzylsulfanyl-3-(3,4-dimethylphenyl)propanoic acid (PubChem CID 4881975) has the molecular formula C18H20O2S and a molecular weight of 300.42 g/mol. Its IUPAC name is 2-benzylsulfanyl-3-(3,4-dimethylphenyl)propanoic acid.

Molecular Properties

Compound Name2-benzylsulfanyl-3-(3,4-dimethylphenyl)propanoic acid
PubChem CID4881975
Molecular FormulaC18H20O2S
Molecular Weight300.42 g/mol
Exact Mass300.12
IUPAC Name2-benzylsulfanyl-3-(3,4-dimethylphenyl)propanoic acid
SMILESCc1ccc(CC(SCc2ccccc2)C(=O)O)cc1C
InChIInChI=1S/C18H20O2S/c1-13-8-9-16(10-14(13)2)11-17(18(19)20)21-12-15-6-4-3-5-7-15/h3-10,17H,11-12H2,1-2H3,(H,19,20)
InChIKeyMWSHUOPFKCDYQP-UHFFFAOYSA-N
XLogP4.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-3-(3,4-dimethylphenyl)propanoic acid?
The IUPAC name of 2-benzylsulfanyl-3-(3,4-dimethylphenyl)propanoic acid (CID 4881975) is 2-benzylsulfanyl-3-(3,4-dimethylphenyl)propanoic acid.
What is the SMILES notation for 2-benzylsulfanyl-3-(3,4-dimethylphenyl)propanoic acid?
The canonical SMILES for 2-benzylsulfanyl-3-(3,4-dimethylphenyl)propanoic acid is Cc1ccc(CC(SCc2ccccc2)C(=O)O)cc1C.
What is the InChIKey of 2-benzylsulfanyl-3-(3,4-dimethylphenyl)propanoic acid?
The InChIKey is MWSHUOPFKCDYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2S/c1-13-8-9-16(10-14(13)2)11-17(18(19)20)21-12-15-6-4-3-5-7-15/h3-10,17H,11-12H2,1-2H3,(H,19,20).
What are the key properties of 2-benzylsulfanyl-3-(3,4-dimethylphenyl)propanoic acid?
2-benzylsulfanyl-3-(3,4-dimethylphenyl)propanoic acid has a molecular weight of 300.42 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-3-(3,4-dimethylphenyl)propanoic acid is sourced from PubChem (CID 4881975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).