1-[4-[2-(3-propan-2-ylphenoxy)ethylsulfanyl]phenyl]ethanone

C19H22O2S — CID 94780507

IUPAC1-[4-[2-(3-propan-2-ylphenoxy)ethylsulfanyl]phenyl]ethanone
SMILESCC(=O)c1ccc(SCCOc2cccc(C(C)C)c2)cc1
InChIInChI=1S/C19H22O2S/c1-14(2)17-5-4-6-18(13-17)21-11-12-22-19-9-7-16(8-10-19)15(3)20/h4-10,13-14H,11-12H2,1-3H3
InChIKeyPHABMCDPUCNFQR-UHFFFAOYSA-N
MW314.45 g/mol
LogP5.18
Rot. Bonds7

About 1-[4-[2-(3-propan-2-ylphenoxy)ethylsulfanyl]phenyl]ethanone

1-[4-[2-(3-propan-2-ylphenoxy)ethylsulfanyl]phenyl]ethanone (PubChem CID 94780507) has the molecular formula C19H22O2S and a molecular weight of 314.45 g/mol. Its IUPAC name is 1-[4-[2-(3-propan-2-ylphenoxy)ethylsulfanyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(3-propan-2-ylphenoxy)ethylsulfanyl]phenyl]ethanone
PubChem CID94780507
Molecular FormulaC19H22O2S
Molecular Weight314.45 g/mol
Exact Mass314.13
IUPAC Name1-[4-[2-(3-propan-2-ylphenoxy)ethylsulfanyl]phenyl]ethanone
SMILESCC(=O)c1ccc(SCCOc2cccc(C(C)C)c2)cc1
InChIInChI=1S/C19H22O2S/c1-14(2)17-5-4-6-18(13-17)21-11-12-22-19-9-7-16(8-10-19)15(3)20/h4-10,13-14H,11-12H2,1-3H3
InChIKeyPHABMCDPUCNFQR-UHFFFAOYSA-N
XLogP5.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.45
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-[2-(3-propan-2-ylphenoxy)ethylsulfanyl]phenyl]ethanone 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-[2-(3-ethoxyphenoxy)ethylsulfanyl]phenyl]ethanone
CID 94780515
1-propan-2-yl-3-[3-(3-propan-2-ylphenoxy)propoxy]benzene
CID 2426201
1-(4-fluorophenyl)-3-(3-propan-2-ylphenoxy)propan-1-one
CID 43793564
1-(3-acetylphenyl)-3-[2-(3-propan-2-ylphenoxy)ethyl]urea
CID 112972467
4-(3-propan-2-ylphenoxy)butanoyl chloride
CID 82041570
1-chloro-4-(3-propan-2-ylphenoxy)butan-2-one
CID 92931897
1-[4-[6-[3-[6-(4-acetylphenoxy)hexoxy]phenoxy]hexoxy]phenyl]ethanone
CID 23520521
3-[2-(4-methoxyphenyl)sulfanylethoxy]benzoic acid
CID 43532423
N-(3-acetylphenyl)-2-(3-propan-2-ylphenoxy)acetamide
CID 19175983
2-(3-propan-2-ylphenoxy)ethanethiol
CID 21131503
N-[2-methyl-4-(3-propan-2-ylphenoxy)butan-2-yl]acetamide
CID 10682991
6-(3-propan-2-ylphenoxy)hexan-1-ol
CID 103867881

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3-propan-2-ylphenoxy)ethylsulfanyl]phenyl]ethanone?
The IUPAC name of 1-[4-[2-(3-propan-2-ylphenoxy)ethylsulfanyl]phenyl]ethanone (CID 94780507) is 1-[4-[2-(3-propan-2-ylphenoxy)ethylsulfanyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[2-(3-propan-2-ylphenoxy)ethylsulfanyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[2-(3-propan-2-ylphenoxy)ethylsulfanyl]phenyl]ethanone is CC(=O)c1ccc(SCCOc2cccc(C(C)C)c2)cc1.
What is the InChIKey of 1-[4-[2-(3-propan-2-ylphenoxy)ethylsulfanyl]phenyl]ethanone?
The InChIKey is PHABMCDPUCNFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O2S/c1-14(2)17-5-4-6-18(13-17)21-11-12-22-19-9-7-16(8-10-19)15(3)20/h4-10,13-14H,11-12H2,1-3H3.
What are the key properties of 1-[4-[2-(3-propan-2-ylphenoxy)ethylsulfanyl]phenyl]ethanone?
1-[4-[2-(3-propan-2-ylphenoxy)ethylsulfanyl]phenyl]ethanone has a molecular weight of 314.45 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3-propan-2-ylphenoxy)ethylsulfanyl]phenyl]ethanone is sourced from PubChem (CID 94780507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).