(Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-methylsulfonylprop-2-en-1-one

C12H14ClNO3S — CID 1483523

IUPAC(Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-methylsulfonylprop-2-en-1-one
SMILESCN(C)/C=C(/C(=O)c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C12H14ClNO3S/c1-14(2)8-11(18(3,16)17)12(15)9-4-6-10(13)7-5-9/h4-8H,1-3H3/b11-8-
InChIKeyGKDBUDMWWVZKFY-FLIBITNWSA-N
MW287.77 g/mol
LogP1.97
Rot. Bonds4

About (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-methylsulfonylprop-2-en-1-one

(Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-methylsulfonylprop-2-en-1-one (PubChem CID 1483523) has the molecular formula C12H14ClNO3S and a molecular weight of 287.77 g/mol. Its IUPAC name is (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-methylsulfonylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-methylsulfonylprop-2-en-1-one
PubChem CID1483523
Molecular FormulaC12H14ClNO3S
Molecular Weight287.77 g/mol
Exact Mass287.04
IUPAC Name(Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-methylsulfonylprop-2-en-1-one
SMILESCN(C)/C=C(/C(=O)c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C12H14ClNO3S/c1-14(2)8-11(18(3,16)17)12(15)9-4-6-10(13)7-5-9/h4-8H,1-3H3/b11-8-
InChIKeyGKDBUDMWWVZKFY-FLIBITNWSA-N
XLogP1.97
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-methylsulfonylprop-2-en-1-one?
The IUPAC name of (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-methylsulfonylprop-2-en-1-one (CID 1483523) is (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-methylsulfonylprop-2-en-1-one.
What is the SMILES notation for (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-methylsulfonylprop-2-en-1-one?
The canonical SMILES for (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-methylsulfonylprop-2-en-1-one is CN(C)/C=C(/C(=O)c1ccc(Cl)cc1)S(C)(=O)=O.
What is the InChIKey of (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-methylsulfonylprop-2-en-1-one?
The InChIKey is GKDBUDMWWVZKFY-FLIBITNWSA-N. The full InChI is InChI=1S/C12H14ClNO3S/c1-14(2)8-11(18(3,16)17)12(15)9-4-6-10(13)7-5-9/h4-8H,1-3H3/b11-8-.
What are the key properties of (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-methylsulfonylprop-2-en-1-one?
(Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-methylsulfonylprop-2-en-1-one has a molecular weight of 287.77 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-methylsulfonylprop-2-en-1-one is sourced from PubChem (CID 1483523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).