(E)-1-(4-chlorophenyl)-3-(cyclohexylamino)-3-methylsulfanylprop-2-en-1-one

C16H20ClNOS — CID 135045360

IUPAC(E)-1-(4-chlorophenyl)-3-(cyclohexylamino)-3-methylsulfanylprop-2-en-1-one
SMILESCS/C(=C/C(=O)c1ccc(Cl)cc1)NC1CCCCC1
InChIInChI=1S/C16H20ClNOS/c1-20-16(18-14-5-3-2-4-6-14)11-15(19)12-7-9-13(17)10-8-12/h7-11,14,18H,2-6H2,1H3/b16-11+
InChIKeyRBPXSPOGQZNKBF-LFIBNONCSA-N
MW309.86 g/mol
LogP4.65
Rot. Bonds5

About (E)-1-(4-chlorophenyl)-3-(cyclohexylamino)-3-methylsulfanylprop-2-en-1-one

(E)-1-(4-chlorophenyl)-3-(cyclohexylamino)-3-methylsulfanylprop-2-en-1-one (PubChem CID 135045360) has the molecular formula C16H20ClNOS and a molecular weight of 309.86 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-3-(cyclohexylamino)-3-methylsulfanylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-3-(cyclohexylamino)-3-methylsulfanylprop-2-en-1-one
PubChem CID135045360
Molecular FormulaC16H20ClNOS
Molecular Weight309.86 g/mol
Exact Mass309.10
IUPAC Name(E)-1-(4-chlorophenyl)-3-(cyclohexylamino)-3-methylsulfanylprop-2-en-1-one
SMILESCS/C(=C/C(=O)c1ccc(Cl)cc1)NC1CCCCC1
InChIInChI=1S/C16H20ClNOS/c1-20-16(18-14-5-3-2-4-6-14)11-15(19)12-7-9-13(17)10-8-12/h7-11,14,18H,2-6H2,1H3/b16-11+
InChIKeyRBPXSPOGQZNKBF-LFIBNONCSA-N
XLogP4.65
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.86
LogP ≤ 54.65
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 (E)-1-(4-chlorophenyl)-3-(cyclohexylamino)-3-methylsulfanylprop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-3-(cyclohexylamino)-3-methylsulfanylprop-2-en-1-one (CID 135045360) is (E)-1-(4-chlorophenyl)-3-(cyclohexylamino)-3-methylsulfanylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-3-(cyclohexylamino)-3-methylsulfanylprop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-3-(cyclohexylamino)-3-methylsulfanylprop-2-en-1-one is CS/C(=C/C(=O)c1ccc(Cl)cc1)NC1CCCCC1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-3-(cyclohexylamino)-3-methylsulfanylprop-2-en-1-one?
The InChIKey is RBPXSPOGQZNKBF-LFIBNONCSA-N. The full InChI is InChI=1S/C16H20ClNOS/c1-20-16(18-14-5-3-2-4-6-14)11-15(19)12-7-9-13(17)10-8-12/h7-11,14,18H,2-6H2,1H3/b16-11+.
What are the key properties of (E)-1-(4-chlorophenyl)-3-(cyclohexylamino)-3-methylsulfanylprop-2-en-1-one?
(E)-1-(4-chlorophenyl)-3-(cyclohexylamino)-3-methylsulfanylprop-2-en-1-one has a molecular weight of 309.86 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-3-(cyclohexylamino)-3-methylsulfanylprop-2-en-1-one is sourced from PubChem (CID 135045360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).