(Z)-1-(4-chlorophenyl)-3-(methylamino)-3-methylsulfanylprop-2-en-1-one

C11H12ClNOS — CID 135052007

IUPAC(Z)-1-(4-chlorophenyl)-3-(methylamino)-3-methylsulfanylprop-2-en-1-one
SMILESCN/C(=C/C(=O)c1ccc(Cl)cc1)SC
InChIInChI=1S/C11H12ClNOS/c1-13-11(15-2)7-10(14)8-3-5-9(12)6-4-8/h3-7,13H,1-2H3/b11-7-
InChIKeyVFNZGLYGAKVYIT-XFFZJAGNSA-N
MW241.74 g/mol
LogP2.95
Rot. Bonds4

About (Z)-1-(4-chlorophenyl)-3-(methylamino)-3-methylsulfanylprop-2-en-1-one

(Z)-1-(4-chlorophenyl)-3-(methylamino)-3-methylsulfanylprop-2-en-1-one (PubChem CID 135052007) has the molecular formula C11H12ClNOS and a molecular weight of 241.74 g/mol. Its IUPAC name is (Z)-1-(4-chlorophenyl)-3-(methylamino)-3-methylsulfanylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(4-chlorophenyl)-3-(methylamino)-3-methylsulfanylprop-2-en-1-one
PubChem CID135052007
Molecular FormulaC11H12ClNOS
Molecular Weight241.74 g/mol
Exact Mass241.03
IUPAC Name(Z)-1-(4-chlorophenyl)-3-(methylamino)-3-methylsulfanylprop-2-en-1-one
SMILESCN/C(=C/C(=O)c1ccc(Cl)cc1)SC
InChIInChI=1S/C11H12ClNOS/c1-13-11(15-2)7-10(14)8-3-5-9(12)6-4-8/h3-7,13H,1-2H3/b11-7-
InChIKeyVFNZGLYGAKVYIT-XFFZJAGNSA-N
XLogP2.95
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.74
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(methylamino)-3-methylsulfanylprop-2-en-1-one?
The IUPAC name of (Z)-1-(4-chlorophenyl)-3-(methylamino)-3-methylsulfanylprop-2-en-1-one (CID 135052007) is (Z)-1-(4-chlorophenyl)-3-(methylamino)-3-methylsulfanylprop-2-en-1-one.
What is the SMILES notation for (Z)-1-(4-chlorophenyl)-3-(methylamino)-3-methylsulfanylprop-2-en-1-one?
The canonical SMILES for (Z)-1-(4-chlorophenyl)-3-(methylamino)-3-methylsulfanylprop-2-en-1-one is CN/C(=C/C(=O)c1ccc(Cl)cc1)SC.
What is the InChIKey of (Z)-1-(4-chlorophenyl)-3-(methylamino)-3-methylsulfanylprop-2-en-1-one?
The InChIKey is VFNZGLYGAKVYIT-XFFZJAGNSA-N. The full InChI is InChI=1S/C11H12ClNOS/c1-13-11(15-2)7-10(14)8-3-5-9(12)6-4-8/h3-7,13H,1-2H3/b11-7-.
What are the key properties of (Z)-1-(4-chlorophenyl)-3-(methylamino)-3-methylsulfanylprop-2-en-1-one?
(Z)-1-(4-chlorophenyl)-3-(methylamino)-3-methylsulfanylprop-2-en-1-one has a molecular weight of 241.74 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-chlorophenyl)-3-(methylamino)-3-methylsulfanylprop-2-en-1-one is sourced from PubChem (CID 135052007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).