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

C12H14ClNOS — CID 12884918

IUPAC(Z)-1-(4-chlorophenyl)-3-(ethylamino)-3-methylsulfanylprop-2-en-1-one
SMILESCCN/C(=C/C(=O)c1ccc(Cl)cc1)SC
InChIInChI=1S/C12H14ClNOS/c1-3-14-12(16-2)8-11(15)9-4-6-10(13)7-5-9/h4-8,14H,3H2,1-2H3/b12-8-
InChIKeyARTYKDNBAXUZKY-WQLSENKSSA-N
MW255.77 g/mol
LogP3.34
Rot. Bonds5

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

(Z)-1-(4-chlorophenyl)-3-(ethylamino)-3-methylsulfanylprop-2-en-1-one (PubChem CID 12884918) has the molecular formula C12H14ClNOS and a molecular weight of 255.77 g/mol. Its IUPAC name is (Z)-1-(4-chlorophenyl)-3-(ethylamino)-3-methylsulfanylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(4-chlorophenyl)-3-(ethylamino)-3-methylsulfanylprop-2-en-1-one
PubChem CID12884918
Molecular FormulaC12H14ClNOS
Molecular Weight255.77 g/mol
Exact Mass255.05
IUPAC Name(Z)-1-(4-chlorophenyl)-3-(ethylamino)-3-methylsulfanylprop-2-en-1-one
SMILESCCN/C(=C/C(=O)c1ccc(Cl)cc1)SC
InChIInChI=1S/C12H14ClNOS/c1-3-14-12(16-2)8-11(15)9-4-6-10(13)7-5-9/h4-8,14H,3H2,1-2H3/b12-8-
InChIKeyARTYKDNBAXUZKY-WQLSENKSSA-N
XLogP3.34
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.77
LogP ≤ 53.34
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-(ethylamino)-3-methylsulfanylprop-2-en-1-one?
The IUPAC name of (Z)-1-(4-chlorophenyl)-3-(ethylamino)-3-methylsulfanylprop-2-en-1-one (CID 12884918) is (Z)-1-(4-chlorophenyl)-3-(ethylamino)-3-methylsulfanylprop-2-en-1-one.
What is the SMILES notation for (Z)-1-(4-chlorophenyl)-3-(ethylamino)-3-methylsulfanylprop-2-en-1-one?
The canonical SMILES for (Z)-1-(4-chlorophenyl)-3-(ethylamino)-3-methylsulfanylprop-2-en-1-one is CCN/C(=C/C(=O)c1ccc(Cl)cc1)SC.
What is the InChIKey of (Z)-1-(4-chlorophenyl)-3-(ethylamino)-3-methylsulfanylprop-2-en-1-one?
The InChIKey is ARTYKDNBAXUZKY-WQLSENKSSA-N. The full InChI is InChI=1S/C12H14ClNOS/c1-3-14-12(16-2)8-11(15)9-4-6-10(13)7-5-9/h4-8,14H,3H2,1-2H3/b12-8-.
What are the key properties of (Z)-1-(4-chlorophenyl)-3-(ethylamino)-3-methylsulfanylprop-2-en-1-one?
(Z)-1-(4-chlorophenyl)-3-(ethylamino)-3-methylsulfanylprop-2-en-1-one has a molecular weight of 255.77 g/mol, XLogP of 3.34, 5 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-(ethylamino)-3-methylsulfanylprop-2-en-1-one is sourced from PubChem (CID 12884918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).