1-(4-chlorophenyl)-2-prop-2-enylsulfanylethanone

C11H11ClOS — CID 165439461

IUPAC1-(4-chlorophenyl)-2-prop-2-enylsulfanylethanone
SMILESC=CCSCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H11ClOS/c1-2-7-14-8-11(13)9-3-5-10(12)6-4-9/h2-6H,1,7-8H2
InChIKeyJEJZWPZSGUKWQO-UHFFFAOYSA-N
MW226.73 g/mol
LogP3.44
Rot. Bonds5

About 1-(4-chlorophenyl)-2-prop-2-enylsulfanylethanone

1-(4-chlorophenyl)-2-prop-2-enylsulfanylethanone (PubChem CID 165439461) has the molecular formula C11H11ClOS and a molecular weight of 226.73 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-prop-2-enylsulfanylethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-prop-2-enylsulfanylethanone
PubChem CID165439461
Molecular FormulaC11H11ClOS
Molecular Weight226.73 g/mol
Exact Mass226.02
IUPAC Name1-(4-chlorophenyl)-2-prop-2-enylsulfanylethanone
SMILESC=CCSCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H11ClOS/c1-2-7-14-8-11(13)9-3-5-10(12)6-4-9/h2-6H,1,7-8H2
InChIKeyJEJZWPZSGUKWQO-UHFFFAOYSA-N
XLogP3.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.73
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-fluorophenyl)-2-prop-2-enylsulfanylethanone
CID 165439199
3-(4-chlorophenyl)-3-oxopropanal
CID 10442356
ethyl 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylacetate
CID 14923350
2-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]sulfanyl-1-(4-chlorophenyl)ethanone
CID 119374206
1-(4-chlorophenyl)-2-(furan-2-ylmethylsulfanyl)ethanone
CID 43412900
2-[(4-chlorophenyl)methylsulfanyl]-1-(4-propylphenyl)ethanone
CID 115569345
N-(4-chlorophenyl)-2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylacetamide
CID 9145872
(2S)-2-acetamido-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpropanoic acid
CID 27058985
3-[[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylacetyl]-methylamino]propanoic acid
CID 119362317
prop-2-enyl N'-[(4-chlorobenzoyl)amino]carbamimidothioate
CID 11820948
N-(2-amino-2-methylpropyl)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylacetamide;hydrochloride
CID 119033350
2-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-1-(4-chlorophenyl)ethanone
CID 119484620

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-prop-2-enylsulfanylethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-prop-2-enylsulfanylethanone (CID 165439461) is 1-(4-chlorophenyl)-2-prop-2-enylsulfanylethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-prop-2-enylsulfanylethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-prop-2-enylsulfanylethanone is C=CCSCC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-prop-2-enylsulfanylethanone?
The InChIKey is JEJZWPZSGUKWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClOS/c1-2-7-14-8-11(13)9-3-5-10(12)6-4-9/h2-6H,1,7-8H2.
What are the key properties of 1-(4-chlorophenyl)-2-prop-2-enylsulfanylethanone?
1-(4-chlorophenyl)-2-prop-2-enylsulfanylethanone has a molecular weight of 226.73 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-prop-2-enylsulfanylethanone is sourced from PubChem (CID 165439461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).