2-propan-2-ylsulfanylbenzoic acid

C10H12O2S — CID 4777955

IUPAC2-propan-2-ylsulfanylbenzoic acid
SMILESCC(C)Sc1ccccc1C(=O)O
InChIInChI=1S/C10H12O2S/c1-7(2)13-9-6-4-3-5-8(9)10(11)12/h3-7H,1-2H3,(H,11,12)
InChIKeyCHFNTLOTIFQVGQ-UHFFFAOYSA-N
MW196.27 g/mol
LogP2.89
Rot. Bonds3

About 2-propan-2-ylsulfanylbenzoic acid

2-propan-2-ylsulfanylbenzoic acid (PubChem CID 4777955) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is 2-propan-2-ylsulfanylbenzoic acid.

Molecular Properties

Compound Name2-propan-2-ylsulfanylbenzoic acid
PubChem CID4777955
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC Name2-propan-2-ylsulfanylbenzoic acid
SMILESCC(C)Sc1ccccc1C(=O)O
InChIInChI=1S/C10H12O2S/c1-7(2)13-9-6-4-3-5-8(9)10(11)12/h3-7H,1-2H3,(H,11,12)
InChIKeyCHFNTLOTIFQVGQ-UHFFFAOYSA-N
XLogP2.89
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-propan-2-ylsulfanylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-ylsulfanylbenzoic acid?
The IUPAC name of 2-propan-2-ylsulfanylbenzoic acid (CID 4777955) is 2-propan-2-ylsulfanylbenzoic acid.
What is the SMILES notation for 2-propan-2-ylsulfanylbenzoic acid?
The canonical SMILES for 2-propan-2-ylsulfanylbenzoic acid is CC(C)Sc1ccccc1C(=O)O.
What is the InChIKey of 2-propan-2-ylsulfanylbenzoic acid?
The InChIKey is CHFNTLOTIFQVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S/c1-7(2)13-9-6-4-3-5-8(9)10(11)12/h3-7H,1-2H3,(H,11,12).
What are the key properties of 2-propan-2-ylsulfanylbenzoic acid?
2-propan-2-ylsulfanylbenzoic acid has a molecular weight of 196.27 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylsulfanylbenzoic acid is sourced from PubChem (CID 4777955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).