ethyl 2-(4-chlorophenyl)sulfanyl-4-oxo-4-phenylbutanoate

C18H17ClO3S — CID 10337847

IUPACethyl 2-(4-chlorophenyl)sulfanyl-4-oxo-4-phenylbutanoate
SMILESCCOC(=O)C(CC(=O)c1ccccc1)Sc1ccc(Cl)cc1
InChIInChI=1S/C18H17ClO3S/c1-2-22-18(21)17(23-15-10-8-14(19)9-11-15)12-16(20)13-6-4-3-5-7-13/h3-11,17H,2,12H2,1H3
InChIKeyMZCRPLKRCGZVNU-UHFFFAOYSA-N
MW348.85 g/mol
LogP4.64
Rot. Bonds7

About ethyl 2-(4-chlorophenyl)sulfanyl-4-oxo-4-phenylbutanoate

ethyl 2-(4-chlorophenyl)sulfanyl-4-oxo-4-phenylbutanoate (PubChem CID 10337847) has the molecular formula C18H17ClO3S and a molecular weight of 348.85 g/mol. Its IUPAC name is ethyl 2-(4-chlorophenyl)sulfanyl-4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl 2-(4-chlorophenyl)sulfanyl-4-oxo-4-phenylbutanoate
PubChem CID10337847
Molecular FormulaC18H17ClO3S
Molecular Weight348.85 g/mol
Exact Mass348.06
IUPAC Nameethyl 2-(4-chlorophenyl)sulfanyl-4-oxo-4-phenylbutanoate
SMILESCCOC(=O)C(CC(=O)c1ccccc1)Sc1ccc(Cl)cc1
InChIInChI=1S/C18H17ClO3S/c1-2-22-18(21)17(23-15-10-8-14(19)9-11-15)12-16(20)13-6-4-3-5-7-13/h3-11,17H,2,12H2,1H3
InChIKeyMZCRPLKRCGZVNU-UHFFFAOYSA-N
XLogP4.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.85
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(4-chlorophenyl)sulfanylbutanoate
CID 11345949
ethyl 3-(4-chlorophenyl)-5-oxo-5-phenylpentanoate
CID 11695630
(2S)-2-(4-methoxyphenyl)sulfanyl-1,4-diphenylbutane-1,4-dione
CID 1471338
ethyl 3-(4-chlorobenzoyl)-2-cyano-5-oxo-5-phenylpentanoate
CID 44614627
ethyl 2-ethylsulfanyl-4-oxo-4-(4-phenoxyphenyl)butanoate
CID 13459906
ethyl 4-oxo-2-phenylsulfanyl-4-pyrrolidin-1-ylbutanoate
CID 11370253
ethyl N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]carbamate
CID 3089950
2-(4-chlorophenyl)sulfanylbutanamide
CID 43916551
(2R)-2-(4-chlorophenyl)sulfanylbutanamide
CID 38010728
ethyl (2S)-4-[bis(prop-2-enyl)amino]-4-oxo-2-phenylsulfanylbutanoate
CID 101262823
3-(4-chlorophenyl)-1-phenylpentan-1-one
CID 11391641
ethyl 3-[[(2R)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]benzoate
CID 99954695

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chlorophenyl)sulfanyl-4-oxo-4-phenylbutanoate?
The IUPAC name of ethyl 2-(4-chlorophenyl)sulfanyl-4-oxo-4-phenylbutanoate (CID 10337847) is ethyl 2-(4-chlorophenyl)sulfanyl-4-oxo-4-phenylbutanoate.
What is the SMILES notation for ethyl 2-(4-chlorophenyl)sulfanyl-4-oxo-4-phenylbutanoate?
The canonical SMILES for ethyl 2-(4-chlorophenyl)sulfanyl-4-oxo-4-phenylbutanoate is CCOC(=O)C(CC(=O)c1ccccc1)Sc1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-(4-chlorophenyl)sulfanyl-4-oxo-4-phenylbutanoate?
The InChIKey is MZCRPLKRCGZVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO3S/c1-2-22-18(21)17(23-15-10-8-14(19)9-11-15)12-16(20)13-6-4-3-5-7-13/h3-11,17H,2,12H2,1H3.
What are the key properties of ethyl 2-(4-chlorophenyl)sulfanyl-4-oxo-4-phenylbutanoate?
ethyl 2-(4-chlorophenyl)sulfanyl-4-oxo-4-phenylbutanoate has a molecular weight of 348.85 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chlorophenyl)sulfanyl-4-oxo-4-phenylbutanoate is sourced from PubChem (CID 10337847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).