2-(2-methylpropylsulfanyl)benzoic acid

C11H14O2S — CID 4051770

IUPAC2-(2-methylpropylsulfanyl)benzoic acid
SMILESCC(C)CSc1ccccc1C(=O)O
InChIInChI=1S/C11H14O2S/c1-8(2)7-14-10-6-4-3-5-9(10)11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)
InChIKeyJYJZOPWGIOPLTC-UHFFFAOYSA-N
MW210.30 g/mol
LogP3.13
Rot. Bonds4

About 2-(2-methylpropylsulfanyl)benzoic acid

2-(2-methylpropylsulfanyl)benzoic acid (PubChem CID 4051770) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is 2-(2-methylpropylsulfanyl)benzoic acid.

Molecular Properties

Compound Name2-(2-methylpropylsulfanyl)benzoic acid
PubChem CID4051770
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Name2-(2-methylpropylsulfanyl)benzoic acid
SMILESCC(C)CSc1ccccc1C(=O)O
InChIInChI=1S/C11H14O2S/c1-8(2)7-14-10-6-4-3-5-9(10)11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)
InChIKeyJYJZOPWGIOPLTC-UHFFFAOYSA-N
XLogP3.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(2-methylpropylsulfanyl)benzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-amino-3-(2-methylpropylsulfanyl)benzoic acid
CID 115547492
2-(3-amino-2-methyl-3-oxopropyl)sulfanylbenzoic acid
CID 43311833
2-(2-hydroxy-3-methoxypropyl)sulfanylbenzoic acid
CID 63929597
5-amino-2-(2-methylpropylsulfanyl)benzoic acid
CID 60987987
2-[[4-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylsulfanyl]benzoic acid
CID 4101619
2-(2,2,2-trifluoroethylsulfanyl)benzoic acid
CID 16788843
2-(2-hydroxy-3-phenoxypropyl)sulfanylbenzoic acid
CID 11472217
2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 16795753
2-[(4-methylquinolin-2-yl)methylsulfanyl]benzoic acid
CID 26608952
2-(2-acetamidoethylsulfanyl)benzoic acid
CID 43241365
2-pent-3-ynylsulfanylbenzoic acid
CID 104804176
2-(3-butoxy-2-hydroxypropyl)sulfanylbenzoic acid
CID 107262223

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropylsulfanyl)benzoic acid?
The IUPAC name of 2-(2-methylpropylsulfanyl)benzoic acid (CID 4051770) is 2-(2-methylpropylsulfanyl)benzoic acid.
What is the SMILES notation for 2-(2-methylpropylsulfanyl)benzoic acid?
The canonical SMILES for 2-(2-methylpropylsulfanyl)benzoic acid is CC(C)CSc1ccccc1C(=O)O.
What is the InChIKey of 2-(2-methylpropylsulfanyl)benzoic acid?
The InChIKey is JYJZOPWGIOPLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-8(2)7-14-10-6-4-3-5-9(10)11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13).
What are the key properties of 2-(2-methylpropylsulfanyl)benzoic acid?
2-(2-methylpropylsulfanyl)benzoic acid has a molecular weight of 210.30 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropylsulfanyl)benzoic acid is sourced from PubChem (CID 4051770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).