3-[(2,5-dimethylphenyl)sulfanylmethyl]benzoic acid

C16H16O2S — CID 22686925

IUPAC3-[(2,5-dimethylphenyl)sulfanylmethyl]benzoic acid
SMILESCc1ccc(C)c(SCc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C16H16O2S/c1-11-6-7-12(2)15(8-11)19-10-13-4-3-5-14(9-13)16(17)18/h3-9H,10H2,1-2H3,(H,17,18)
InChIKeyFJVBFOSGILQUML-UHFFFAOYSA-N
MW272.37 g/mol
LogP4.29
Rot. Bonds4

About 3-[(2,5-dimethylphenyl)sulfanylmethyl]benzoic acid

3-[(2,5-dimethylphenyl)sulfanylmethyl]benzoic acid (PubChem CID 22686925) has the molecular formula C16H16O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is 3-[(2,5-dimethylphenyl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[(2,5-dimethylphenyl)sulfanylmethyl]benzoic acid
PubChem CID22686925
Molecular FormulaC16H16O2S
Molecular Weight272.37 g/mol
Exact Mass272.09
IUPAC Name3-[(2,5-dimethylphenyl)sulfanylmethyl]benzoic acid
SMILESCc1ccc(C)c(SCc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C16H16O2S/c1-11-6-7-12(2)15(8-11)19-10-13-4-3-5-14(9-13)16(17)18/h3-9H,10H2,1-2H3,(H,17,18)
InChIKeyFJVBFOSGILQUML-UHFFFAOYSA-N
XLogP4.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylphenyl)sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[(2,5-dimethylphenyl)sulfanylmethyl]benzoic acid (CID 22686925) is 3-[(2,5-dimethylphenyl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[(2,5-dimethylphenyl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[(2,5-dimethylphenyl)sulfanylmethyl]benzoic acid is Cc1ccc(C)c(SCc2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[(2,5-dimethylphenyl)sulfanylmethyl]benzoic acid?
The InChIKey is FJVBFOSGILQUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2S/c1-11-6-7-12(2)15(8-11)19-10-13-4-3-5-14(9-13)16(17)18/h3-9H,10H2,1-2H3,(H,17,18).
What are the key properties of 3-[(2,5-dimethylphenyl)sulfanylmethyl]benzoic acid?
3-[(2,5-dimethylphenyl)sulfanylmethyl]benzoic acid has a molecular weight of 272.37 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylphenyl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 22686925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).