1-(3,4-dichlorophenyl)-3-(4-ethylsulfanylanilino)propan-1-one

C17H17Cl2NOS — CID 17383296

IUPAC1-(3,4-dichlorophenyl)-3-(4-ethylsulfanylanilino)propan-1-one
SMILESCCSc1ccc(NCCC(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C17H17Cl2NOS/c1-2-22-14-6-4-13(5-7-14)20-10-9-17(21)12-3-8-15(18)16(19)11-12/h3-8,11,20H,2,9-10H2,1H3
InChIKeyRWJYMRIXRBVIJO-UHFFFAOYSA-N
MW354.30 g/mol
LogP5.79
Rot. Bonds7

About 1-(3,4-dichlorophenyl)-3-(4-ethylsulfanylanilino)propan-1-one

1-(3,4-dichlorophenyl)-3-(4-ethylsulfanylanilino)propan-1-one (PubChem CID 17383296) has the molecular formula C17H17Cl2NOS and a molecular weight of 354.30 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-(4-ethylsulfanylanilino)propan-1-one.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-(4-ethylsulfanylanilino)propan-1-one
PubChem CID17383296
Molecular FormulaC17H17Cl2NOS
Molecular Weight354.30 g/mol
Exact Mass353.04
IUPAC Name1-(3,4-dichlorophenyl)-3-(4-ethylsulfanylanilino)propan-1-one
SMILESCCSc1ccc(NCCC(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C17H17Cl2NOS/c1-2-22-14-6-4-13(5-7-14)20-10-9-17(21)12-3-8-15(18)16(19)11-12/h3-8,11,20H,2,9-10H2,1H3
InChIKeyRWJYMRIXRBVIJO-UHFFFAOYSA-N
XLogP5.79
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.30
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(tert-butylamino)-1-(3,4-dichlorophenyl)propan-1-one
CID 116558013
N-[4-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide
CID 22779188
3-(2-bromoanilino)-1-(3,4-dichlorophenyl)propan-1-one
CID 7237164
1-(3,4-dimethylphenyl)-3-(4-methylanilino)propan-1-one
CID 94278599
1-(3,4-dichlorophenyl)-4-methylhexan-1-one
CID 166727807
1-(3,4-dichlorophenyl)pentane-1,4-dione
CID 43608283
2,4-dichloro-N-[4-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]benzamide
CID 23098450
1-(4-tert-butylphenyl)-3-(4-chloroanilino)propan-1-one
CID 5299877
(E)-4-[4-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22784722
N-[4-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-2-phenylacetamide
CID 22779195
tert-butyl 3-(3,4-dichloroanilino)propanoate
CID 66783246
1-(3,4-dichlorophenyl)-4-(propan-2-ylamino)butan-1-one
CID 116558293

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-(4-ethylsulfanylanilino)propan-1-one?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-(4-ethylsulfanylanilino)propan-1-one (CID 17383296) is 1-(3,4-dichlorophenyl)-3-(4-ethylsulfanylanilino)propan-1-one.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-(4-ethylsulfanylanilino)propan-1-one?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-(4-ethylsulfanylanilino)propan-1-one is CCSc1ccc(NCCC(=O)c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-(4-ethylsulfanylanilino)propan-1-one?
The InChIKey is RWJYMRIXRBVIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2NOS/c1-2-22-14-6-4-13(5-7-14)20-10-9-17(21)12-3-8-15(18)16(19)11-12/h3-8,11,20H,2,9-10H2,1H3.
What are the key properties of 1-(3,4-dichlorophenyl)-3-(4-ethylsulfanylanilino)propan-1-one?
1-(3,4-dichlorophenyl)-3-(4-ethylsulfanylanilino)propan-1-one has a molecular weight of 354.30 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-(4-ethylsulfanylanilino)propan-1-one is sourced from PubChem (CID 17383296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).