2-(3-hydroxybutan-2-ylsulfanyl)-4-methoxybenzoic acid

C12H16O4S — CID 107772025

IUPAC2-(3-hydroxybutan-2-ylsulfanyl)-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(SC(C)C(C)O)c1
InChIInChI=1S/C12H16O4S/c1-7(13)8(2)17-11-6-9(16-3)4-5-10(11)12(14)15/h4-8,13H,1-3H3,(H,14,15)
InChIKeyDDVADADPAWVWMB-UHFFFAOYSA-N
MW256.32 g/mol
LogP2.25
Rot. Bonds5

About 2-(3-hydroxybutan-2-ylsulfanyl)-4-methoxybenzoic acid

2-(3-hydroxybutan-2-ylsulfanyl)-4-methoxybenzoic acid (PubChem CID 107772025) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is 2-(3-hydroxybutan-2-ylsulfanyl)-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-(3-hydroxybutan-2-ylsulfanyl)-4-methoxybenzoic acid
PubChem CID107772025
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name2-(3-hydroxybutan-2-ylsulfanyl)-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(SC(C)C(C)O)c1
InChIInChI=1S/C12H16O4S/c1-7(13)8(2)17-11-6-9(16-3)4-5-10(11)12(14)15/h4-8,13H,1-3H3,(H,14,15)
InChIKeyDDVADADPAWVWMB-UHFFFAOYSA-N
XLogP2.25
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(3-hydroxybutan-2-ylsulfanyl)-4-methoxybenzoic 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-methoxy-2-(3-methylbutylsulfanyl)benzoic acid
CID 107758014
2-(3-hydroxy-2-methylpropyl)sulfanyl-4-methoxybenzoic acid
CID 81309040
4-methoxy-2-(2-methoxyphenyl)sulfanylbenzoic acid
CID 81309619
2-(2-bromophenyl)sulfanyl-4-methoxybenzoic acid
CID 81308598
2,4-dimethoxybenzoic acid
CID 7052
2,4-dimethoxybenzoic acid
CID 67450326
2-(3,4-dichlorophenyl)sulfanyl-4-methoxybenzoic acid
CID 81308961
2-(3-fluorophenyl)sulfanyl-4-methoxybenzoic acid
CID 81309333
6-methoxy-1-propan-2-yloxynaphthalene-2-carboxylic acid
CID 14256753
4-methoxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzoic acid
CID 81309184
4-methoxy-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid
CID 81309328
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-4-methoxybenzoic acid
CID 81301525

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxybutan-2-ylsulfanyl)-4-methoxybenzoic acid?
The IUPAC name of 2-(3-hydroxybutan-2-ylsulfanyl)-4-methoxybenzoic acid (CID 107772025) is 2-(3-hydroxybutan-2-ylsulfanyl)-4-methoxybenzoic acid.
What is the SMILES notation for 2-(3-hydroxybutan-2-ylsulfanyl)-4-methoxybenzoic acid?
The canonical SMILES for 2-(3-hydroxybutan-2-ylsulfanyl)-4-methoxybenzoic acid is COc1ccc(C(=O)O)c(SC(C)C(C)O)c1.
What is the InChIKey of 2-(3-hydroxybutan-2-ylsulfanyl)-4-methoxybenzoic acid?
The InChIKey is DDVADADPAWVWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-7(13)8(2)17-11-6-9(16-3)4-5-10(11)12(14)15/h4-8,13H,1-3H3,(H,14,15).
What are the key properties of 2-(3-hydroxybutan-2-ylsulfanyl)-4-methoxybenzoic acid?
2-(3-hydroxybutan-2-ylsulfanyl)-4-methoxybenzoic acid has a molecular weight of 256.32 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxybutan-2-ylsulfanyl)-4-methoxybenzoic acid is sourced from PubChem (CID 107772025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).