1-[3-chloro-4-(4-sulfanylbut-1-enyl)phenyl]ethanone

C12H13ClOS — CID 170478621

IUPAC1-[3-chloro-4-(4-sulfanylbut-1-enyl)phenyl]ethanone
SMILESCC(=O)c1ccc(C=CCCS)c(Cl)c1
InChIInChI=1S/C12H13ClOS/c1-9(14)11-6-5-10(12(13)8-11)4-2-3-7-15/h2,4-6,8,15H,3,7H2,1H3
InChIKeyFOJUXYJZRWYIQH-UHFFFAOYSA-N
MW240.75 g/mol
LogP3.88
Rot. Bonds4

About 1-[3-chloro-4-(4-sulfanylbut-1-enyl)phenyl]ethanone

1-[3-chloro-4-(4-sulfanylbut-1-enyl)phenyl]ethanone (PubChem CID 170478621) has the molecular formula C12H13ClOS and a molecular weight of 240.75 g/mol. Its IUPAC name is 1-[3-chloro-4-(4-sulfanylbut-1-enyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-chloro-4-(4-sulfanylbut-1-enyl)phenyl]ethanone
PubChem CID170478621
Molecular FormulaC12H13ClOS
Molecular Weight240.75 g/mol
Exact Mass240.04
IUPAC Name1-[3-chloro-4-(4-sulfanylbut-1-enyl)phenyl]ethanone
SMILESCC(=O)c1ccc(C=CCCS)c(Cl)c1
InChIInChI=1S/C12H13ClOS/c1-9(14)11-6-5-10(12(13)8-11)4-2-3-7-15/h2,4-6,8,15H,3,7H2,1H3
InChIKeyFOJUXYJZRWYIQH-UHFFFAOYSA-N
XLogP3.88
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.75
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(4-sulfanylbut-1-enyl)phenyl]ethanone?
The IUPAC name of 1-[3-chloro-4-(4-sulfanylbut-1-enyl)phenyl]ethanone (CID 170478621) is 1-[3-chloro-4-(4-sulfanylbut-1-enyl)phenyl]ethanone.
What is the SMILES notation for 1-[3-chloro-4-(4-sulfanylbut-1-enyl)phenyl]ethanone?
The canonical SMILES for 1-[3-chloro-4-(4-sulfanylbut-1-enyl)phenyl]ethanone is CC(=O)c1ccc(C=CCCS)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(4-sulfanylbut-1-enyl)phenyl]ethanone?
The InChIKey is FOJUXYJZRWYIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClOS/c1-9(14)11-6-5-10(12(13)8-11)4-2-3-7-15/h2,4-6,8,15H,3,7H2,1H3.
What are the key properties of 1-[3-chloro-4-(4-sulfanylbut-1-enyl)phenyl]ethanone?
1-[3-chloro-4-(4-sulfanylbut-1-enyl)phenyl]ethanone has a molecular weight of 240.75 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(4-sulfanylbut-1-enyl)phenyl]ethanone is sourced from PubChem (CID 170478621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).