4-methyl-2-phenylsulfanylbenzoic acid

C14H12O2S — CID 13171869

IUPAC4-methyl-2-phenylsulfanylbenzoic acid
SMILESCc1ccc(C(=O)O)c(Sc2ccccc2)c1
InChIInChI=1S/C14H12O2S/c1-10-7-8-12(14(15)16)13(9-10)17-11-5-3-2-4-6-11/h2-9H,1H3,(H,15,16)
InChIKeyPREFCHUEVYJUBS-UHFFFAOYSA-N
MW244.31 g/mol
LogP3.84
Rot. Bonds3

About 4-methyl-2-phenylsulfanylbenzoic acid

4-methyl-2-phenylsulfanylbenzoic acid (PubChem CID 13171869) has the molecular formula C14H12O2S and a molecular weight of 244.31 g/mol. Its IUPAC name is 4-methyl-2-phenylsulfanylbenzoic acid.

Molecular Properties

Compound Name4-methyl-2-phenylsulfanylbenzoic acid
PubChem CID13171869
Molecular FormulaC14H12O2S
Molecular Weight244.31 g/mol
Exact Mass244.06
IUPAC Name4-methyl-2-phenylsulfanylbenzoic acid
SMILESCc1ccc(C(=O)O)c(Sc2ccccc2)c1
InChIInChI=1S/C14H12O2S/c1-10-7-8-12(14(15)16)13(9-10)17-11-5-3-2-4-6-11/h2-9H,1H3,(H,15,16)
InChIKeyPREFCHUEVYJUBS-UHFFFAOYSA-N
XLogP3.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-phenylsulfanylbenzoic acid?
The IUPAC name of 4-methyl-2-phenylsulfanylbenzoic acid (CID 13171869) is 4-methyl-2-phenylsulfanylbenzoic acid.
What is the SMILES notation for 4-methyl-2-phenylsulfanylbenzoic acid?
The canonical SMILES for 4-methyl-2-phenylsulfanylbenzoic acid is Cc1ccc(C(=O)O)c(Sc2ccccc2)c1.
What is the InChIKey of 4-methyl-2-phenylsulfanylbenzoic acid?
The InChIKey is PREFCHUEVYJUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O2S/c1-10-7-8-12(14(15)16)13(9-10)17-11-5-3-2-4-6-11/h2-9H,1H3,(H,15,16).
What are the key properties of 4-methyl-2-phenylsulfanylbenzoic acid?
4-methyl-2-phenylsulfanylbenzoic acid has a molecular weight of 244.31 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-phenylsulfanylbenzoic acid is sourced from PubChem (CID 13171869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).