4-(3-methylbutan-2-ylsulfanylmethyl)benzoic acid

C13H18O2S — CID 107746214

IUPAC4-(3-methylbutan-2-ylsulfanylmethyl)benzoic acid
SMILESCC(C)C(C)SCc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H18O2S/c1-9(2)10(3)16-8-11-4-6-12(7-5-11)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)
InChIKeyRGEFKELYUDBLSJ-UHFFFAOYSA-N
MW238.35 g/mol
LogP3.66
Rot. Bonds5

About 4-(3-methylbutan-2-ylsulfanylmethyl)benzoic acid

4-(3-methylbutan-2-ylsulfanylmethyl)benzoic acid (PubChem CID 107746214) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 4-(3-methylbutan-2-ylsulfanylmethyl)benzoic acid.

Molecular Properties

Compound Name4-(3-methylbutan-2-ylsulfanylmethyl)benzoic acid
PubChem CID107746214
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name4-(3-methylbutan-2-ylsulfanylmethyl)benzoic acid
SMILESCC(C)C(C)SCc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H18O2S/c1-9(2)10(3)16-8-11-4-6-12(7-5-11)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)
InChIKeyRGEFKELYUDBLSJ-UHFFFAOYSA-N
XLogP3.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(3-methylbutan-2-ylsulfanylmethyl)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

4-(4-hydroxybutan-2-ylsulfanylmethyl)benzoic acid
CID 66104160
4-(3-methylbutan-2-ylsulfanylmethyl)benzenecarboximidamide
CID 107750263
[2-fluoro-5-(3-methylbutan-2-ylsulfanylmethyl)phenyl]boronic acid
CID 107754366
4-(2-oxopropylsulfanylmethyl)benzoic acid
CID 45293545
ethane-1,1-diol;terephthalic acid
CID 68971815
4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid
CID 28564122
4-(3,4,4-trimethylpentyl)benzoic acid
CID 143655581
2-[2-(3-methylbutan-2-ylsulfanylmethyl)phenyl]acetic acid
CID 107746260
4-(hydroxycarbonylmethyl)(14C)benzoic acid
CID 135132430
4-(3-methyl-2-sulfobutyl)benzoic acid
CID 151392441
4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzoic acid
CID 124594633
tris(propane-1,2-diol);terephthalic acid
CID 70477156

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutan-2-ylsulfanylmethyl)benzoic acid?
The IUPAC name of 4-(3-methylbutan-2-ylsulfanylmethyl)benzoic acid (CID 107746214) is 4-(3-methylbutan-2-ylsulfanylmethyl)benzoic acid.
What is the SMILES notation for 4-(3-methylbutan-2-ylsulfanylmethyl)benzoic acid?
The canonical SMILES for 4-(3-methylbutan-2-ylsulfanylmethyl)benzoic acid is CC(C)C(C)SCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(3-methylbutan-2-ylsulfanylmethyl)benzoic acid?
The InChIKey is RGEFKELYUDBLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-9(2)10(3)16-8-11-4-6-12(7-5-11)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15).
What are the key properties of 4-(3-methylbutan-2-ylsulfanylmethyl)benzoic acid?
4-(3-methylbutan-2-ylsulfanylmethyl)benzoic acid has a molecular weight of 238.35 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutan-2-ylsulfanylmethyl)benzoic acid is sourced from PubChem (CID 107746214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).