2-hydroxy-5-methyl-3-(phenylsulfanylmethyl)benzoic acid

C15H14O3S — CID 10039011

IUPAC2-hydroxy-5-methyl-3-(phenylsulfanylmethyl)benzoic acid
SMILESCc1cc(CSc2ccccc2)c(O)c(C(=O)O)c1
InChIInChI=1S/C15H14O3S/c1-10-7-11(14(16)13(8-10)15(17)18)9-19-12-5-3-2-4-6-12/h2-8,16H,9H2,1H3,(H,17,18)
InChIKeyBDFNAYXDRARYEM-UHFFFAOYSA-N
MW274.34 g/mol
LogP3.69
Rot. Bonds4

About 2-hydroxy-5-methyl-3-(phenylsulfanylmethyl)benzoic acid

2-hydroxy-5-methyl-3-(phenylsulfanylmethyl)benzoic acid (PubChem CID 10039011) has the molecular formula C15H14O3S and a molecular weight of 274.34 g/mol. Its IUPAC name is 2-hydroxy-5-methyl-3-(phenylsulfanylmethyl)benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-methyl-3-(phenylsulfanylmethyl)benzoic acid
PubChem CID10039011
Molecular FormulaC15H14O3S
Molecular Weight274.34 g/mol
Exact Mass274.07
IUPAC Name2-hydroxy-5-methyl-3-(phenylsulfanylmethyl)benzoic acid
SMILESCc1cc(CSc2ccccc2)c(O)c(C(=O)O)c1
InChIInChI=1S/C15H14O3S/c1-10-7-11(14(16)13(8-10)15(17)18)9-19-12-5-3-2-4-6-12/h2-8,16H,9H2,1H3,(H,17,18)
InChIKeyBDFNAYXDRARYEM-UHFFFAOYSA-N
XLogP3.69
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-methyl-3-(phenylsulfanylmethyl)benzoic acid?
The IUPAC name of 2-hydroxy-5-methyl-3-(phenylsulfanylmethyl)benzoic acid (CID 10039011) is 2-hydroxy-5-methyl-3-(phenylsulfanylmethyl)benzoic acid.
What is the SMILES notation for 2-hydroxy-5-methyl-3-(phenylsulfanylmethyl)benzoic acid?
The canonical SMILES for 2-hydroxy-5-methyl-3-(phenylsulfanylmethyl)benzoic acid is Cc1cc(CSc2ccccc2)c(O)c(C(=O)O)c1.
What is the InChIKey of 2-hydroxy-5-methyl-3-(phenylsulfanylmethyl)benzoic acid?
The InChIKey is BDFNAYXDRARYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O3S/c1-10-7-11(14(16)13(8-10)15(17)18)9-19-12-5-3-2-4-6-12/h2-8,16H,9H2,1H3,(H,17,18).
What are the key properties of 2-hydroxy-5-methyl-3-(phenylsulfanylmethyl)benzoic acid?
2-hydroxy-5-methyl-3-(phenylsulfanylmethyl)benzoic acid has a molecular weight of 274.34 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-methyl-3-(phenylsulfanylmethyl)benzoic acid is sourced from PubChem (CID 10039011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).