ethyl 2-(2-methylphenyl)sulfanylpentanoate

C14H20O2S — CID 79004796

IUPACethyl 2-(2-methylphenyl)sulfanylpentanoate
SMILESCCCC(Sc1ccccc1C)C(=O)OCC
InChIInChI=1S/C14H20O2S/c1-4-8-13(14(15)16-5-2)17-12-10-7-6-9-11(12)3/h6-7,9-10,13H,4-5,8H2,1-3H3
InChIKeyKYKVREDISXARSI-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.82
Rot. Bonds6

About ethyl 2-(2-methylphenyl)sulfanylpentanoate

ethyl 2-(2-methylphenyl)sulfanylpentanoate (PubChem CID 79004796) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is ethyl 2-(2-methylphenyl)sulfanylpentanoate.

Molecular Properties

Compound Nameethyl 2-(2-methylphenyl)sulfanylpentanoate
PubChem CID79004796
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Nameethyl 2-(2-methylphenyl)sulfanylpentanoate
SMILESCCCC(Sc1ccccc1C)C(=O)OCC
InChIInChI=1S/C14H20O2S/c1-4-8-13(14(15)16-5-2)17-12-10-7-6-9-11(12)3/h6-7,9-10,13H,4-5,8H2,1-3H3
InChIKeyKYKVREDISXARSI-UHFFFAOYSA-N
XLogP3.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2-(2-methylphenyl)sulfanylpentanoate 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

3-(2-methylphenyl)sulfanylpentan-2-one
CID 165440104
ethyl 2-(4-fluorophenyl)sulfanylpentanoate
CID 79004770
ethyl 2-(2,5-dichlorophenyl)sulfanylpentanoate
CID 83038841
3-(1-ethoxy-1-oxopentan-2-yl)sulfanylbenzoic acid
CID 83038475
ethyl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpentanoate
CID 83036335
ethyl 2-(2,4-dimethylphenyl)sulfanylbutanoate
CID 60730907
ethyl 2-(3,4-dichlorophenyl)sulfanylpentanoate
CID 83038097
ethyl 2-acetyl-5-(4-methylphenyl)-5-(2-methylphenyl)sulfanylpentanoate
CID 57478252
ethyl (2R)-2-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoate
CID 7207549
2-(1-carboxybutylsulfanyl)benzoic acid
CID 71364453
ethyl 2-[4-[1-(ethylamino)ethyl]phenyl]sulfanylpentanoate
CID 83052085
2-(2-bromophenyl)sulfanylpentanehydrazide
CID 83047435

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methylphenyl)sulfanylpentanoate?
The IUPAC name of ethyl 2-(2-methylphenyl)sulfanylpentanoate (CID 79004796) is ethyl 2-(2-methylphenyl)sulfanylpentanoate.
What is the SMILES notation for ethyl 2-(2-methylphenyl)sulfanylpentanoate?
The canonical SMILES for ethyl 2-(2-methylphenyl)sulfanylpentanoate is CCCC(Sc1ccccc1C)C(=O)OCC.
What is the InChIKey of ethyl 2-(2-methylphenyl)sulfanylpentanoate?
The InChIKey is KYKVREDISXARSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S/c1-4-8-13(14(15)16-5-2)17-12-10-7-6-9-11(12)3/h6-7,9-10,13H,4-5,8H2,1-3H3.
What are the key properties of ethyl 2-(2-methylphenyl)sulfanylpentanoate?
ethyl 2-(2-methylphenyl)sulfanylpentanoate has a molecular weight of 252.38 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methylphenyl)sulfanylpentanoate is sourced from PubChem (CID 79004796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).