(2S)-2-(4-chloro-2-nitrophenyl)sulfanylcyclohexan-1-one

C12H12ClNO3S — CID 822425

IUPAC(2S)-2-(4-chloro-2-nitrophenyl)sulfanylcyclohexan-1-one
SMILESO=C1CCCC[C@@H]1Sc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12ClNO3S/c13-8-5-6-11(9(7-8)14(16)17)18-12-4-2-1-3-10(12)15/h5-7,12H,1-4H2/t12-/m0/s1
InChIKeyZXIMBCISGJLOOR-LBPRGKRZSA-N
MW285.75 g/mol
LogP3.85
Rot. Bonds3

About (2S)-2-(4-chloro-2-nitrophenyl)sulfanylcyclohexan-1-one

(2S)-2-(4-chloro-2-nitrophenyl)sulfanylcyclohexan-1-one (PubChem CID 822425) has the molecular formula C12H12ClNO3S and a molecular weight of 285.75 g/mol. Its IUPAC name is (2S)-2-(4-chloro-2-nitrophenyl)sulfanylcyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-(4-chloro-2-nitrophenyl)sulfanylcyclohexan-1-one
PubChem CID822425
Molecular FormulaC12H12ClNO3S
Molecular Weight285.75 g/mol
Exact Mass285.02
IUPAC Name(2S)-2-(4-chloro-2-nitrophenyl)sulfanylcyclohexan-1-one
SMILESO=C1CCCC[C@@H]1Sc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12ClNO3S/c13-8-5-6-11(9(7-8)14(16)17)18-12-4-2-1-3-10(12)15/h5-7,12H,1-4H2/t12-/m0/s1
InChIKeyZXIMBCISGJLOOR-LBPRGKRZSA-N
XLogP3.85
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.75
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-(4-chloro-2-nitrophenyl)sulfanylcyclohexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(2-nitrophenyl)sulfanylcyclooctan-1-one
CID 822416
1-[(1S,2R)-2-chlorocyclohexyl]sulfanyl-2,4-dinitrobenzene
CID 6956233
2-(3-chlorophenyl)sulfanylcyclopentan-1-one
CID 62645962
4-chloro-1-(4-iodophenyl)sulfanyl-2-nitrobenzene
CID 91876729
4-chloro-1-cyclopropyl-2-nitrobenzene
CID 130133348
4-chloro-2-cyclohexyl-1-nitrobenzene
CID 12007670
4-bromo-1-cyclohexylsulfanyl-2-nitrobenzene
CID 60647428
2-(4-chloro-2-nitrophenyl)-1-cyclopentylethanamine
CID 112570226
(1S,5R,6R,7R)-7-chloro-6-(2,4-dinitrophenyl)sulfanyl-8-oxabicyclo[3.2.1]octan-2-one
CID 134922319
4-cyclopentylsulfanyl-3-nitrobenzoic acid
CID 5305268
1-(benzenesulfonyldisulfanyl)-4-chloro-2-nitrobenzene
CID 101079283
N-(5-chloro-2-nitrophenyl)cycloheptanamine
CID 22922481

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloro-2-nitrophenyl)sulfanylcyclohexan-1-one?
The IUPAC name of (2S)-2-(4-chloro-2-nitrophenyl)sulfanylcyclohexan-1-one (CID 822425) is (2S)-2-(4-chloro-2-nitrophenyl)sulfanylcyclohexan-1-one.
What is the SMILES notation for (2S)-2-(4-chloro-2-nitrophenyl)sulfanylcyclohexan-1-one?
The canonical SMILES for (2S)-2-(4-chloro-2-nitrophenyl)sulfanylcyclohexan-1-one is O=C1CCCC[C@@H]1Sc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of (2S)-2-(4-chloro-2-nitrophenyl)sulfanylcyclohexan-1-one?
The InChIKey is ZXIMBCISGJLOOR-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H12ClNO3S/c13-8-5-6-11(9(7-8)14(16)17)18-12-4-2-1-3-10(12)15/h5-7,12H,1-4H2/t12-/m0/s1.
What are the key properties of (2S)-2-(4-chloro-2-nitrophenyl)sulfanylcyclohexan-1-one?
(2S)-2-(4-chloro-2-nitrophenyl)sulfanylcyclohexan-1-one has a molecular weight of 285.75 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chloro-2-nitrophenyl)sulfanylcyclohexan-1-one is sourced from PubChem (CID 822425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).