2-(2-methylpropylsulfanyl)-5-(1-oxopropan-2-ylsulfinyl)benzoic acid

C14H18O4S2 — CID 149119170

IUPAC2-(2-methylpropylsulfanyl)-5-(1-oxopropan-2-ylsulfinyl)benzoic acid
SMILESCC(C)CSc1ccc(S(=O)C(C)C=O)cc1C(=O)O
InChIInChI=1S/C14H18O4S2/c1-9(2)8-19-13-5-4-11(6-12(13)14(16)17)20(18)10(3)7-15/h4-7,9-10H,8H2,1-3H3,(H,16,17)
InChIKeyQZEICEPMCIRMHX-UHFFFAOYSA-N
MW314.43 g/mol
LogP2.83
Rot. Bonds7

About 2-(2-methylpropylsulfanyl)-5-(1-oxopropan-2-ylsulfinyl)benzoic acid

2-(2-methylpropylsulfanyl)-5-(1-oxopropan-2-ylsulfinyl)benzoic acid (PubChem CID 149119170) has the molecular formula C14H18O4S2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 2-(2-methylpropylsulfanyl)-5-(1-oxopropan-2-ylsulfinyl)benzoic acid.

Molecular Properties

Compound Name2-(2-methylpropylsulfanyl)-5-(1-oxopropan-2-ylsulfinyl)benzoic acid
PubChem CID149119170
Molecular FormulaC14H18O4S2
Molecular Weight314.43 g/mol
Exact Mass314.06
IUPAC Name2-(2-methylpropylsulfanyl)-5-(1-oxopropan-2-ylsulfinyl)benzoic acid
SMILESCC(C)CSc1ccc(S(=O)C(C)C=O)cc1C(=O)O
InChIInChI=1S/C14H18O4S2/c1-9(2)8-19-13-5-4-11(6-12(13)14(16)17)20(18)10(3)7-15/h4-7,9-10H,8H2,1-3H3,(H,16,17)
InChIKeyQZEICEPMCIRMHX-UHFFFAOYSA-N
XLogP2.83
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-(2-methylpropylsulfanyl)-5-(1-oxopropan-2-ylsulfinyl)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

Salirasib
CID 5469318
(o-Carboxyphenylthio)acetic acid
CID 8660
2-(Methylthio)benzoic acid
CID 19498
3-(Methylthio)benzoic Acid
CID 220329
3-((1-Carboxy-4-mercaptobutyl)thio)benzoic acid
CID 11666386
2-(Benzylsulfonyl)benzoic acid
CID 561426
2-(Ethanesulfinyl)benzoic acid
CID 2997876
3-Methanesulfonylbenzoic acid
CID 220380
2-(Methylsulphinyl)benzoic acid
CID 320058
2-(Isopropylthio)benzoic acid
CID 4777955
2-(3,7,11-Trimethyldodeca-2,6,10-trienylsulfanyl)benzoic acid
CID 389644
4-(3-Hydroxypropylthio)-3-methoxycarbonylbenzenesulfonamide
CID 13960352

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropylsulfanyl)-5-(1-oxopropan-2-ylsulfinyl)benzoic acid?
The IUPAC name of 2-(2-methylpropylsulfanyl)-5-(1-oxopropan-2-ylsulfinyl)benzoic acid (CID 149119170) is 2-(2-methylpropylsulfanyl)-5-(1-oxopropan-2-ylsulfinyl)benzoic acid.
What is the SMILES notation for 2-(2-methylpropylsulfanyl)-5-(1-oxopropan-2-ylsulfinyl)benzoic acid?
The canonical SMILES for 2-(2-methylpropylsulfanyl)-5-(1-oxopropan-2-ylsulfinyl)benzoic acid is CC(C)CSc1ccc(S(=O)C(C)C=O)cc1C(=O)O.
What is the InChIKey of 2-(2-methylpropylsulfanyl)-5-(1-oxopropan-2-ylsulfinyl)benzoic acid?
The InChIKey is QZEICEPMCIRMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S2/c1-9(2)8-19-13-5-4-11(6-12(13)14(16)17)20(18)10(3)7-15/h4-7,9-10H,8H2,1-3H3,(H,16,17).
What are the key properties of 2-(2-methylpropylsulfanyl)-5-(1-oxopropan-2-ylsulfinyl)benzoic acid?
2-(2-methylpropylsulfanyl)-5-(1-oxopropan-2-ylsulfinyl)benzoic acid has a molecular weight of 314.43 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropylsulfanyl)-5-(1-oxopropan-2-ylsulfinyl)benzoic acid is sourced from PubChem (CID 149119170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).