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

C14H18ClNOS — CID 134890875

IUPAC(Z)-3-(butylamino)-1-(4-chlorophenyl)-3-methylsulfanylprop-2-en-1-one
SMILESCCCCN/C(=C/C(=O)c1ccc(Cl)cc1)SC
InChIInChI=1S/C14H18ClNOS/c1-3-4-9-16-14(18-2)10-13(17)11-5-7-12(15)8-6-11/h5-8,10,16H,3-4,9H2,1-2H3/b14-10-
InChIKeyAPRHHGUAJRAOBF-UVTDQMKNSA-N
MW283.82 g/mol
LogP4.12
Rot. Bonds7

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

(Z)-3-(butylamino)-1-(4-chlorophenyl)-3-methylsulfanylprop-2-en-1-one (PubChem CID 134890875) has the molecular formula C14H18ClNOS and a molecular weight of 283.82 g/mol. Its IUPAC name is (Z)-3-(butylamino)-1-(4-chlorophenyl)-3-methylsulfanylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(butylamino)-1-(4-chlorophenyl)-3-methylsulfanylprop-2-en-1-one
PubChem CID134890875
Molecular FormulaC14H18ClNOS
Molecular Weight283.82 g/mol
Exact Mass283.08
IUPAC Name(Z)-3-(butylamino)-1-(4-chlorophenyl)-3-methylsulfanylprop-2-en-1-one
SMILESCCCCN/C(=C/C(=O)c1ccc(Cl)cc1)SC
InChIInChI=1S/C14H18ClNOS/c1-3-4-9-16-14(18-2)10-13(17)11-5-7-12(15)8-6-11/h5-8,10,16H,3-4,9H2,1-2H3/b14-10-
InChIKeyAPRHHGUAJRAOBF-UVTDQMKNSA-N
XLogP4.12
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.82
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(butylamino)-1-(4-chlorophenyl)-3-methylsulfanylprop-2-en-1-one?
The IUPAC name of (Z)-3-(butylamino)-1-(4-chlorophenyl)-3-methylsulfanylprop-2-en-1-one (CID 134890875) is (Z)-3-(butylamino)-1-(4-chlorophenyl)-3-methylsulfanylprop-2-en-1-one.
What is the SMILES notation for (Z)-3-(butylamino)-1-(4-chlorophenyl)-3-methylsulfanylprop-2-en-1-one?
The canonical SMILES for (Z)-3-(butylamino)-1-(4-chlorophenyl)-3-methylsulfanylprop-2-en-1-one is CCCCN/C(=C/C(=O)c1ccc(Cl)cc1)SC.
What is the InChIKey of (Z)-3-(butylamino)-1-(4-chlorophenyl)-3-methylsulfanylprop-2-en-1-one?
The InChIKey is APRHHGUAJRAOBF-UVTDQMKNSA-N. The full InChI is InChI=1S/C14H18ClNOS/c1-3-4-9-16-14(18-2)10-13(17)11-5-7-12(15)8-6-11/h5-8,10,16H,3-4,9H2,1-2H3/b14-10-.
What are the key properties of (Z)-3-(butylamino)-1-(4-chlorophenyl)-3-methylsulfanylprop-2-en-1-one?
(Z)-3-(butylamino)-1-(4-chlorophenyl)-3-methylsulfanylprop-2-en-1-one has a molecular weight of 283.82 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(butylamino)-1-(4-chlorophenyl)-3-methylsulfanylprop-2-en-1-one is sourced from PubChem (CID 134890875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).