(Z)-1-(4-chlorophenyl)-3-methylsulfanyl-3-(propan-2-ylamino)prop-2-en-1-one

C13H16ClNOS — CID 14289878

IUPAC(Z)-1-(4-chlorophenyl)-3-methylsulfanyl-3-(propan-2-ylamino)prop-2-en-1-one
SMILESCS/C(=C\C(=O)c1ccc(Cl)cc1)NC(C)C
InChIInChI=1S/C13H16ClNOS/c1-9(2)15-13(17-3)8-12(16)10-4-6-11(14)7-5-10/h4-9,15H,1-3H3/b13-8-
InChIKeyKUIMNXNEMIDEFE-JYRVWZFOSA-N
MW269.80 g/mol
LogP3.73
Rot. Bonds5

About (Z)-1-(4-chlorophenyl)-3-methylsulfanyl-3-(propan-2-ylamino)prop-2-en-1-one

(Z)-1-(4-chlorophenyl)-3-methylsulfanyl-3-(propan-2-ylamino)prop-2-en-1-one (PubChem CID 14289878) has the molecular formula C13H16ClNOS and a molecular weight of 269.80 g/mol. Its IUPAC name is (Z)-1-(4-chlorophenyl)-3-methylsulfanyl-3-(propan-2-ylamino)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(4-chlorophenyl)-3-methylsulfanyl-3-(propan-2-ylamino)prop-2-en-1-one
PubChem CID14289878
Molecular FormulaC13H16ClNOS
Molecular Weight269.80 g/mol
Exact Mass269.06
IUPAC Name(Z)-1-(4-chlorophenyl)-3-methylsulfanyl-3-(propan-2-ylamino)prop-2-en-1-one
SMILESCS/C(=C\C(=O)c1ccc(Cl)cc1)NC(C)C
InChIInChI=1S/C13H16ClNOS/c1-9(2)15-13(17-3)8-12(16)10-4-6-11(14)7-5-10/h4-9,15H,1-3H3/b13-8-
InChIKeyKUIMNXNEMIDEFE-JYRVWZFOSA-N
XLogP3.73
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.80
LogP ≤ 53.73
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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Related Compounds

Clephedrone
CID 82100418
2-(tert-Butylamino)-4'-chloropropiophenone
CID 3031066
(E)-1-(4-chlorophenyl)-3-(dimethylamino)prop-2-en-1-one
CID 5375260
4-Chloroethcathinone
CID 31004
4-Chlorobutylcathinone
CID 82100385
4-Cic
CID 82100387
4-Chloropentedrone
CID 132989289
Ethanone, 1-(4-chlorophenyl)-2-(2-thiazolidinylideno)-
CID 5376906
1-(4-Chlorophenyl)-2-(methylamino)-1-propanone, monohydrochloride
CID 132988638
4-CL-Eapp
CID 137331638
(Z)-2-(4-chlorobenzoyl)-3-(cyclopropylmethylamino)-3-methylsulfanylprop-2-enenitrile
CID 2819460
3-(4-chlorophenyl)-1H-pyridin-4-one
CID 4785618

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(4-chlorophenyl)-3-methylsulfanyl-3-(propan-2-ylamino)prop-2-en-1-one?
The IUPAC name of (Z)-1-(4-chlorophenyl)-3-methylsulfanyl-3-(propan-2-ylamino)prop-2-en-1-one (CID 14289878) is (Z)-1-(4-chlorophenyl)-3-methylsulfanyl-3-(propan-2-ylamino)prop-2-en-1-one.
What is the SMILES notation for (Z)-1-(4-chlorophenyl)-3-methylsulfanyl-3-(propan-2-ylamino)prop-2-en-1-one?
The canonical SMILES for (Z)-1-(4-chlorophenyl)-3-methylsulfanyl-3-(propan-2-ylamino)prop-2-en-1-one is CS/C(=C\C(=O)c1ccc(Cl)cc1)NC(C)C.
What is the InChIKey of (Z)-1-(4-chlorophenyl)-3-methylsulfanyl-3-(propan-2-ylamino)prop-2-en-1-one?
The InChIKey is KUIMNXNEMIDEFE-JYRVWZFOSA-N. The full InChI is InChI=1S/C13H16ClNOS/c1-9(2)15-13(17-3)8-12(16)10-4-6-11(14)7-5-10/h4-9,15H,1-3H3/b13-8-.
What are the key properties of (Z)-1-(4-chlorophenyl)-3-methylsulfanyl-3-(propan-2-ylamino)prop-2-en-1-one?
(Z)-1-(4-chlorophenyl)-3-methylsulfanyl-3-(propan-2-ylamino)prop-2-en-1-one has a molecular weight of 269.80 g/mol, XLogP of 3.73, 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-methylsulfanyl-3-(propan-2-ylamino)prop-2-en-1-one is sourced from PubChem (CID 14289878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).