(2-methylphenyl) 3-sulfanylbutanoate

C11H14O2S — CID 118306824

IUPAC(2-methylphenyl) 3-sulfanylbutanoate
SMILESCc1ccccc1OC(=O)CC(C)S
InChIInChI=1S/C11H14O2S/c1-8-5-3-4-6-10(8)13-11(12)7-9(2)14/h3-6,9,14H,7H2,1-2H3
InChIKeyXDPGSLBOTVSDCT-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.61
Rot. Bonds3

About (2-methylphenyl) 3-sulfanylbutanoate

(2-methylphenyl) 3-sulfanylbutanoate (PubChem CID 118306824) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is (2-methylphenyl) 3-sulfanylbutanoate.

Molecular Properties

Compound Name(2-methylphenyl) 3-sulfanylbutanoate
PubChem CID118306824
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Name(2-methylphenyl) 3-sulfanylbutanoate
SMILESCc1ccccc1OC(=O)CC(C)S
InChIInChI=1S/C11H14O2S/c1-8-5-3-4-6-10(8)13-11(12)7-9(2)14/h3-6,9,14H,7H2,1-2H3
InChIKeyXDPGSLBOTVSDCT-UHFFFAOYSA-N
XLogP2.61
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2-methylphenyl) 3-sulfanylbutanoate 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-methylphenyl) 3,4-dichlorobutanoate
CID 175207800
(2-methylphenyl) 4-methylpentanoate
CID 78776879
(2-methylphenyl) 3,3-dimethylbutanoate
CID 78776850
(2-methylphenyl) 2-ethylbutanoate
CID 78776856
(2-methylphenyl) 2-methylpentanoate
CID 68905872
(2-methylphenyl) N-(1-hydroxyethyl)carbamate
CID 175546454
(2-methylphenyl) 2-(propanoylamino)acetate
CID 110670244
1-O-ethyl 2-O-(2-methylphenyl) oxalate
CID 6422111
1-O-(2-methylphenyl) 3-O-[2-(trifluoromethyl)phenyl] propanedioate
CID 90195229
(2-methylphenyl) 2-(3-phenoxyphenyl)acetate
CID 91335727
2-O-(2-methylphenyl) 1-O-(4-methylphenyl) oxalate
CID 174691323
(2-bromophenyl) 3-methylbutanoate
CID 121271794

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl) 3-sulfanylbutanoate?
The IUPAC name of (2-methylphenyl) 3-sulfanylbutanoate (CID 118306824) is (2-methylphenyl) 3-sulfanylbutanoate.
What is the SMILES notation for (2-methylphenyl) 3-sulfanylbutanoate?
The canonical SMILES for (2-methylphenyl) 3-sulfanylbutanoate is Cc1ccccc1OC(=O)CC(C)S.
What is the InChIKey of (2-methylphenyl) 3-sulfanylbutanoate?
The InChIKey is XDPGSLBOTVSDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-8-5-3-4-6-10(8)13-11(12)7-9(2)14/h3-6,9,14H,7H2,1-2H3.
What are the key properties of (2-methylphenyl) 3-sulfanylbutanoate?
(2-methylphenyl) 3-sulfanylbutanoate has a molecular weight of 210.30 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl) 3-sulfanylbutanoate is sourced from PubChem (CID 118306824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).