2-[(2,4,6-trimethylphenyl)methylsulfanyl]acetic acid

C12H16O2S — CID 22156898

IUPAC2-[(2,4,6-trimethylphenyl)methylsulfanyl]acetic acid
SMILESCc1cc(C)c(CSCC(=O)O)c(C)c1
InChIInChI=1S/C12H16O2S/c1-8-4-9(2)11(10(3)5-8)6-15-7-12(13)14/h4-5H,6-7H2,1-3H3,(H,13,14)
InChIKeyQYZJEVYWLPQBCR-UHFFFAOYSA-N
MW224.32 g/mol
LogP2.93
Rot. Bonds4

About 2-[(2,4,6-trimethylphenyl)methylsulfanyl]acetic acid

2-[(2,4,6-trimethylphenyl)methylsulfanyl]acetic acid (PubChem CID 22156898) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is 2-[(2,4,6-trimethylphenyl)methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(2,4,6-trimethylphenyl)methylsulfanyl]acetic acid
PubChem CID22156898
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Name2-[(2,4,6-trimethylphenyl)methylsulfanyl]acetic acid
SMILESCc1cc(C)c(CSCC(=O)O)c(C)c1
InChIInChI=1S/C12H16O2S/c1-8-4-9(2)11(10(3)5-8)6-15-7-12(13)14/h4-5H,6-7H2,1-3H3,(H,13,14)
InChIKeyQYZJEVYWLPQBCR-UHFFFAOYSA-N
XLogP2.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4,6-trimethylphenyl)methylsulfanyl]acetic acid?
The IUPAC name of 2-[(2,4,6-trimethylphenyl)methylsulfanyl]acetic acid (CID 22156898) is 2-[(2,4,6-trimethylphenyl)methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[(2,4,6-trimethylphenyl)methylsulfanyl]acetic acid?
The canonical SMILES for 2-[(2,4,6-trimethylphenyl)methylsulfanyl]acetic acid is Cc1cc(C)c(CSCC(=O)O)c(C)c1.
What is the InChIKey of 2-[(2,4,6-trimethylphenyl)methylsulfanyl]acetic acid?
The InChIKey is QYZJEVYWLPQBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-8-4-9(2)11(10(3)5-8)6-15-7-12(13)14/h4-5H,6-7H2,1-3H3,(H,13,14).
What are the key properties of 2-[(2,4,6-trimethylphenyl)methylsulfanyl]acetic acid?
2-[(2,4,6-trimethylphenyl)methylsulfanyl]acetic acid has a molecular weight of 224.32 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4,6-trimethylphenyl)methylsulfanyl]acetic acid is sourced from PubChem (CID 22156898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).