ethyl 4-(3-chlorophenyl)sulfanylbutanoate

C12H15ClO2S — CID 117058890

IUPACethyl 4-(3-chlorophenyl)sulfanylbutanoate
SMILESCCOC(=O)CCCSc1cccc(Cl)c1
InChIInChI=1S/C12H15ClO2S/c1-2-15-12(14)7-4-8-16-11-6-3-5-10(13)9-11/h3,5-6,9H,2,4,7-8H2,1H3
InChIKeyZWBIXPMTHINOPW-UHFFFAOYSA-N
MW258.77 g/mol
LogP3.78
Rot. Bonds6

About ethyl 4-(3-chlorophenyl)sulfanylbutanoate

ethyl 4-(3-chlorophenyl)sulfanylbutanoate (PubChem CID 117058890) has the molecular formula C12H15ClO2S and a molecular weight of 258.77 g/mol. Its IUPAC name is ethyl 4-(3-chlorophenyl)sulfanylbutanoate.

Molecular Properties

Compound Nameethyl 4-(3-chlorophenyl)sulfanylbutanoate
PubChem CID117058890
Molecular FormulaC12H15ClO2S
Molecular Weight258.77 g/mol
Exact Mass258.05
IUPAC Nameethyl 4-(3-chlorophenyl)sulfanylbutanoate
SMILESCCOC(=O)CCCSc1cccc(Cl)c1
InChIInChI=1S/C12H15ClO2S/c1-2-15-12(14)7-4-8-16-11-6-3-5-10(13)9-11/h3,5-6,9H,2,4,7-8H2,1H3
InChIKeyZWBIXPMTHINOPW-UHFFFAOYSA-N
XLogP3.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-chlorophenyl)sulfanylbutanoate?
The IUPAC name of ethyl 4-(3-chlorophenyl)sulfanylbutanoate (CID 117058890) is ethyl 4-(3-chlorophenyl)sulfanylbutanoate.
What is the SMILES notation for ethyl 4-(3-chlorophenyl)sulfanylbutanoate?
The canonical SMILES for ethyl 4-(3-chlorophenyl)sulfanylbutanoate is CCOC(=O)CCCSc1cccc(Cl)c1.
What is the InChIKey of ethyl 4-(3-chlorophenyl)sulfanylbutanoate?
The InChIKey is ZWBIXPMTHINOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2S/c1-2-15-12(14)7-4-8-16-11-6-3-5-10(13)9-11/h3,5-6,9H,2,4,7-8H2,1H3.
What are the key properties of ethyl 4-(3-chlorophenyl)sulfanylbutanoate?
ethyl 4-(3-chlorophenyl)sulfanylbutanoate has a molecular weight of 258.77 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-chlorophenyl)sulfanylbutanoate is sourced from PubChem (CID 117058890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).