4-tert-butylsulfanyl-2-methylbenzoic acid

C12H16O2S — CID 81293487

IUPAC4-tert-butylsulfanyl-2-methylbenzoic acid
SMILESCc1cc(SC(C)(C)C)ccc1C(=O)O
InChIInChI=1S/C12H16O2S/c1-8-7-9(15-12(2,3)4)5-6-10(8)11(13)14/h5-7H,1-4H3,(H,13,14)
InChIKeyZXTLQLICAWONKB-UHFFFAOYSA-N
MW224.32 g/mol
LogP3.58
Rot. Bonds2

About 4-tert-butylsulfanyl-2-methylbenzoic acid

4-tert-butylsulfanyl-2-methylbenzoic acid (PubChem CID 81293487) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is 4-tert-butylsulfanyl-2-methylbenzoic acid.

Molecular Properties

Compound Name4-tert-butylsulfanyl-2-methylbenzoic acid
PubChem CID81293487
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Name4-tert-butylsulfanyl-2-methylbenzoic acid
SMILESCc1cc(SC(C)(C)C)ccc1C(=O)O
InChIInChI=1S/C12H16O2S/c1-8-7-9(15-12(2,3)4)5-6-10(8)11(13)14/h5-7H,1-4H3,(H,13,14)
InChIKeyZXTLQLICAWONKB-UHFFFAOYSA-N
XLogP3.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-tert-butylsulfanyl-2-methylbenzoic 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-tert-butylsulfanylphthalic acid
CID 59058010
4-tert-butylsulfanyl-2-chlorobenzoic acid
CID 62944763
2-methyl-4-propan-2-ylsulfanylbenzoic acid
CID 81293778
4-tert-butylsulfanyl-N'-hydroxy-2-methylbenzenecarboximidamide
CID 81282217
4-[2-(4-carboxy-3-methylphenyl)propan-2-yl]-2-methylbenzoic acid
CID 67542151
2-methyl-4-(2-methylphenyl)sulfanylbenzoic acid
CID 81293580
2-methyl-4-naphthalen-2-ylsulfanylbenzoic acid
CID 81285230
1-bromo-4-tert-butylsulfanyl-2-methylbenzene
CID 121220452
5-tert-butylsulfanyl-2-methylphenol
CID 18679128
4-(3-chlorophenyl)sulfanyl-2-methylbenzoic acid
CID 81294140
2-methyl-4-propan-2-ylbenzoic acid
CID 22444417
benzene-1,4-diol;4-hydroxy-2-methylbenzoic acid
CID 67940861

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylsulfanyl-2-methylbenzoic acid?
The IUPAC name of 4-tert-butylsulfanyl-2-methylbenzoic acid (CID 81293487) is 4-tert-butylsulfanyl-2-methylbenzoic acid.
What is the SMILES notation for 4-tert-butylsulfanyl-2-methylbenzoic acid?
The canonical SMILES for 4-tert-butylsulfanyl-2-methylbenzoic acid is Cc1cc(SC(C)(C)C)ccc1C(=O)O.
What is the InChIKey of 4-tert-butylsulfanyl-2-methylbenzoic acid?
The InChIKey is ZXTLQLICAWONKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-8-7-9(15-12(2,3)4)5-6-10(8)11(13)14/h5-7H,1-4H3,(H,13,14).
What are the key properties of 4-tert-butylsulfanyl-2-methylbenzoic acid?
4-tert-butylsulfanyl-2-methylbenzoic acid has a molecular weight of 224.32 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylsulfanyl-2-methylbenzoic acid is sourced from PubChem (CID 81293487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).