ethyl 5-(3-chlorophenyl)sulfanyl-4-oxopentanoate

C13H15ClO3S — CID 66323393

IUPACethyl 5-(3-chlorophenyl)sulfanyl-4-oxopentanoate
SMILESCCOC(=O)CCC(=O)CSc1cccc(Cl)c1
InChIInChI=1S/C13H15ClO3S/c1-2-17-13(16)7-6-11(15)9-18-12-5-3-4-10(14)8-12/h3-5,8H,2,6-7,9H2,1H3
InChIKeyBGIHNYRIOVNACL-UHFFFAOYSA-N
MW286.78 g/mol
LogP3.34
Rot. Bonds7

About ethyl 5-(3-chlorophenyl)sulfanyl-4-oxopentanoate

ethyl 5-(3-chlorophenyl)sulfanyl-4-oxopentanoate (PubChem CID 66323393) has the molecular formula C13H15ClO3S and a molecular weight of 286.78 g/mol. Its IUPAC name is ethyl 5-(3-chlorophenyl)sulfanyl-4-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-(3-chlorophenyl)sulfanyl-4-oxopentanoate
PubChem CID66323393
Molecular FormulaC13H15ClO3S
Molecular Weight286.78 g/mol
Exact Mass286.04
IUPAC Nameethyl 5-(3-chlorophenyl)sulfanyl-4-oxopentanoate
SMILESCCOC(=O)CCC(=O)CSc1cccc(Cl)c1
InChIInChI=1S/C13H15ClO3S/c1-2-17-13(16)7-6-11(15)9-18-12-5-3-4-10(14)8-12/h3-5,8H,2,6-7,9H2,1H3
InChIKeyBGIHNYRIOVNACL-UHFFFAOYSA-N
XLogP3.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.78
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(3-chlorophenyl)sulfanylacetate
CID 62648053
ethyl 5-(3-methylphenyl)sulfanyl-4-oxopentanoate
CID 66323173
ethyl 4-(3-chlorophenyl)sulfanylbutanoate
CID 117058890
1-(3-chlorophenyl)sulfanylbutan-2-one
CID 62648231
ethyl 5-(2-chlorophenyl)sulfanyl-4-oxopentanoate
CID 66323392
2-(3-chlorophenyl)sulfanylacetamide
CID 62647381
1-(3-chlorophenyl)sulfanyl-3-(4-ethylphenyl)propan-2-one
CID 66145984
ethyl 2-amino-4-(3-chlorophenyl)sulfanyl-2-methylbutanoate
CID 62647395
ethyl 4-[3-(butanoylamino)phenyl]sulfanyl-3-oxobutanoate
CID 19318471
ethyl 3-(3-chlorophenyl)sulfanyl-2-(ethylamino)propanoate
CID 55101614
ethyl 2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanylacetate
CID 43218423
2-(3-chlorophenyl)sulfanyl-1-(2,4,6-trimethylphenyl)ethanone
CID 63406943

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-chlorophenyl)sulfanyl-4-oxopentanoate?
The IUPAC name of ethyl 5-(3-chlorophenyl)sulfanyl-4-oxopentanoate (CID 66323393) is ethyl 5-(3-chlorophenyl)sulfanyl-4-oxopentanoate.
What is the SMILES notation for ethyl 5-(3-chlorophenyl)sulfanyl-4-oxopentanoate?
The canonical SMILES for ethyl 5-(3-chlorophenyl)sulfanyl-4-oxopentanoate is CCOC(=O)CCC(=O)CSc1cccc(Cl)c1.
What is the InChIKey of ethyl 5-(3-chlorophenyl)sulfanyl-4-oxopentanoate?
The InChIKey is BGIHNYRIOVNACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO3S/c1-2-17-13(16)7-6-11(15)9-18-12-5-3-4-10(14)8-12/h3-5,8H,2,6-7,9H2,1H3.
What are the key properties of ethyl 5-(3-chlorophenyl)sulfanyl-4-oxopentanoate?
ethyl 5-(3-chlorophenyl)sulfanyl-4-oxopentanoate has a molecular weight of 286.78 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-chlorophenyl)sulfanyl-4-oxopentanoate is sourced from PubChem (CID 66323393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).