2-[(4-methylphenyl)methylsulfanyl]acetic acid

C10H12O2S — CID 776738

IUPAC2-[(4-methylphenyl)methylsulfanyl]acetic acid
SMILESCc1ccc(CSCC(=O)O)cc1
InChIInChI=1S/C10H12O2S/c1-8-2-4-9(5-3-8)6-13-7-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)
InChIKeyUOIMPBCYXTWNOF-UHFFFAOYSA-N
MW196.27 g/mol
LogP2.31
Rot. Bonds4

About 2-[(4-methylphenyl)methylsulfanyl]acetic acid

2-[(4-methylphenyl)methylsulfanyl]acetic acid (PubChem CID 776738) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(4-methylphenyl)methylsulfanyl]acetic acid
PubChem CID776738
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC Name2-[(4-methylphenyl)methylsulfanyl]acetic acid
SMILESCc1ccc(CSCC(=O)O)cc1
InChIInChI=1S/C10H12O2S/c1-8-2-4-9(5-3-8)6-13-7-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)
InChIKeyUOIMPBCYXTWNOF-UHFFFAOYSA-N
XLogP2.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]acetic acid?
The IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]acetic acid (CID 776738) is 2-[(4-methylphenyl)methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[(4-methylphenyl)methylsulfanyl]acetic acid?
The canonical SMILES for 2-[(4-methylphenyl)methylsulfanyl]acetic acid is Cc1ccc(CSCC(=O)O)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methylsulfanyl]acetic acid?
The InChIKey is UOIMPBCYXTWNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S/c1-8-2-4-9(5-3-8)6-13-7-10(11)12/h2-5H,6-7H2,1H3,(H,11,12).
What are the key properties of 2-[(4-methylphenyl)methylsulfanyl]acetic acid?
2-[(4-methylphenyl)methylsulfanyl]acetic acid has a molecular weight of 196.27 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methylsulfanyl]acetic acid is sourced from PubChem (CID 776738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).