1-(4-methoxyphenyl)-2-pentylsulfanylethanone

C14H20O2S — CID 107752497

IUPAC1-(4-methoxyphenyl)-2-pentylsulfanylethanone
SMILESCCCCCSCC(=O)c1ccc(OC)cc1
InChIInChI=1S/C14H20O2S/c1-3-4-5-10-17-11-14(15)12-6-8-13(16-2)9-7-12/h6-9H,3-5,10-11H2,1-2H3
InChIKeyZCSACSHRQPFZEE-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.80
Rot. Bonds8

About 1-(4-methoxyphenyl)-2-pentylsulfanylethanone

1-(4-methoxyphenyl)-2-pentylsulfanylethanone (PubChem CID 107752497) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-pentylsulfanylethanone.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-pentylsulfanylethanone
PubChem CID107752497
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Name1-(4-methoxyphenyl)-2-pentylsulfanylethanone
SMILESCCCCCSCC(=O)c1ccc(OC)cc1
InChIInChI=1S/C14H20O2S/c1-3-4-5-10-17-11-14(15)12-6-8-13(16-2)9-7-12/h6-9H,3-5,10-11H2,1-2H3
InChIKeyZCSACSHRQPFZEE-UHFFFAOYSA-N
XLogP3.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-methoxyphenyl)-2-pentylsulfanylethanone 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

1-(4-bromophenyl)-2-pentylsulfanylethanone
CID 107752481
2-pentylsulfanyl-1-(4-phenylphenyl)ethanone
CID 129028325
1-(4-methoxyphenyl)nonan-1-one
CID 3628625
1-(4-methoxyphenyl)tetradecan-1-one
CID 4168978
1-(4-nitrophenyl)-2-pentylsulfanylethanone
CID 107752457
N-[4-(2-butylsulfanylacetyl)phenyl]acetamide
CID 71201159
2-(4-butylphenyl)-1-(4-methoxyphenyl)ethanone
CID 86085296
3-butoxy-1-(4-methoxyphenyl)propan-1-one
CID 115002247
1-(4-methoxyphenyl)butan-1-one;hydrochloride
CID 162084347
decyl 4-methoxybenzenecarboperoxoate
CID 173266038
2-(3-methoxypropylsulfanyl)-1-(4-methylphenyl)ethanone
CID 63857930
3-fluoro-1-(4-methoxyphenyl)undecan-1-one
CID 22934232

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-pentylsulfanylethanone?
The IUPAC name of 1-(4-methoxyphenyl)-2-pentylsulfanylethanone (CID 107752497) is 1-(4-methoxyphenyl)-2-pentylsulfanylethanone.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-pentylsulfanylethanone?
The canonical SMILES for 1-(4-methoxyphenyl)-2-pentylsulfanylethanone is CCCCCSCC(=O)c1ccc(OC)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-pentylsulfanylethanone?
The InChIKey is ZCSACSHRQPFZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S/c1-3-4-5-10-17-11-14(15)12-6-8-13(16-2)9-7-12/h6-9H,3-5,10-11H2,1-2H3.
What are the key properties of 1-(4-methoxyphenyl)-2-pentylsulfanylethanone?
1-(4-methoxyphenyl)-2-pentylsulfanylethanone has a molecular weight of 252.38 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-pentylsulfanylethanone is sourced from PubChem (CID 107752497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).