(2S)-2-(2-chlorophenyl)-2-(methylamino)-6-(thiophen-2-ylmethylidene)cyclohexan-1-one

C18H18ClNOS — CID 7041018

IUPAC(2S)-2-(2-chlorophenyl)-2-(methylamino)-6-(thiophen-2-ylmethylidene)cyclohexan-1-one
SMILESCN[C@]1(c2ccccc2Cl)CCCC(=Cc2cccs2)C1=O
InChIInChI=1S/C18H18ClNOS/c1-20-18(15-8-2-3-9-16(15)19)10-4-6-13(17(18)21)12-14-7-5-11-22-14/h2-3,5,7-9,11-12,20H,4,6,10H2,1H3/t18-/m0/s1
InChIKeyKQBLYDZKTIEVTF-SFHVURJKSA-N
MW331.87 g/mol
LogP4.65
Rot. Bonds3

About (2S)-2-(2-chlorophenyl)-2-(methylamino)-6-(thiophen-2-ylmethylidene)cyclohexan-1-one

(2S)-2-(2-chlorophenyl)-2-(methylamino)-6-(thiophen-2-ylmethylidene)cyclohexan-1-one (PubChem CID 7041018) has the molecular formula C18H18ClNOS and a molecular weight of 331.87 g/mol. Its IUPAC name is (2S)-2-(2-chlorophenyl)-2-(methylamino)-6-(thiophen-2-ylmethylidene)cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-(2-chlorophenyl)-2-(methylamino)-6-(thiophen-2-ylmethylidene)cyclohexan-1-one
PubChem CID7041018
Molecular FormulaC18H18ClNOS
Molecular Weight331.87 g/mol
Exact Mass331.08
IUPAC Name(2S)-2-(2-chlorophenyl)-2-(methylamino)-6-(thiophen-2-ylmethylidene)cyclohexan-1-one
SMILESCN[C@]1(c2ccccc2Cl)CCCC(=Cc2cccs2)C1=O
InChIInChI=1S/C18H18ClNOS/c1-20-18(15-8-2-3-9-16(15)19)10-4-6-13(17(18)21)12-14-7-5-11-22-14/h2-3,5,7-9,11-12,20H,4,6,10H2,1H3/t18-/m0/s1
InChIKeyKQBLYDZKTIEVTF-SFHVURJKSA-N
XLogP4.65
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
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 (2S)-2-(2-chlorophenyl)-2-(methylamino)-6-(thiophen-2-ylmethylidene)cyclohexan-1-one?
The IUPAC name of (2S)-2-(2-chlorophenyl)-2-(methylamino)-6-(thiophen-2-ylmethylidene)cyclohexan-1-one (CID 7041018) is (2S)-2-(2-chlorophenyl)-2-(methylamino)-6-(thiophen-2-ylmethylidene)cyclohexan-1-one.
What is the SMILES notation for (2S)-2-(2-chlorophenyl)-2-(methylamino)-6-(thiophen-2-ylmethylidene)cyclohexan-1-one?
The canonical SMILES for (2S)-2-(2-chlorophenyl)-2-(methylamino)-6-(thiophen-2-ylmethylidene)cyclohexan-1-one is CN[C@]1(c2ccccc2Cl)CCCC(=Cc2cccs2)C1=O.
What is the InChIKey of (2S)-2-(2-chlorophenyl)-2-(methylamino)-6-(thiophen-2-ylmethylidene)cyclohexan-1-one?
The InChIKey is KQBLYDZKTIEVTF-SFHVURJKSA-N. The full InChI is InChI=1S/C18H18ClNOS/c1-20-18(15-8-2-3-9-16(15)19)10-4-6-13(17(18)21)12-14-7-5-11-22-14/h2-3,5,7-9,11-12,20H,4,6,10H2,1H3/t18-/m0/s1.
What are the key properties of (2S)-2-(2-chlorophenyl)-2-(methylamino)-6-(thiophen-2-ylmethylidene)cyclohexan-1-one?
(2S)-2-(2-chlorophenyl)-2-(methylamino)-6-(thiophen-2-ylmethylidene)cyclohexan-1-one has a molecular weight of 331.87 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-chlorophenyl)-2-(methylamino)-6-(thiophen-2-ylmethylidene)cyclohexan-1-one is sourced from PubChem (CID 7041018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).