1-[(1S,2R)-2-chlorocyclohexyl]sulfanyl-2,4-dinitrobenzene

C12H13ClN2O4S — CID 6956233

IUPAC1-[(1S,2R)-2-chlorocyclohexyl]sulfanyl-2,4-dinitrobenzene
SMILESO=[N+]([O-])c1ccc(S[C@H]2CCCC[C@H]2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13ClN2O4S/c13-9-3-1-2-4-11(9)20-12-6-5-8(14(16)17)7-10(12)15(18)19/h5-7,9,11H,1-4H2/t9-,11+/m1/s1
InChIKeyLTAJOOMBQCYMBL-KOLCDFICSA-N
MW316.77 g/mol
LogP4.15
Rot. Bonds4

About 1-[(1S,2R)-2-chlorocyclohexyl]sulfanyl-2,4-dinitrobenzene

1-[(1S,2R)-2-chlorocyclohexyl]sulfanyl-2,4-dinitrobenzene (PubChem CID 6956233) has the molecular formula C12H13ClN2O4S and a molecular weight of 316.77 g/mol. Its IUPAC name is 1-[(1S,2R)-2-chlorocyclohexyl]sulfanyl-2,4-dinitrobenzene.

Molecular Properties

Compound Name1-[(1S,2R)-2-chlorocyclohexyl]sulfanyl-2,4-dinitrobenzene
PubChem CID6956233
Molecular FormulaC12H13ClN2O4S
Molecular Weight316.77 g/mol
Exact Mass316.03
IUPAC Name1-[(1S,2R)-2-chlorocyclohexyl]sulfanyl-2,4-dinitrobenzene
SMILESO=[N+]([O-])c1ccc(S[C@H]2CCCC[C@H]2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13ClN2O4S/c13-9-3-1-2-4-11(9)20-12-6-5-8(14(16)17)7-10(12)15(18)19/h5-7,9,11H,1-4H2/t9-,11+/m1/s1
InChIKeyLTAJOOMBQCYMBL-KOLCDFICSA-N
XLogP4.15
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.77
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cis-(1S,2R)-1-chloro-2-(2-nitrophenyl)sulfanylcyclooctane
CID 682620
2-chloro-3-(2,4-dinitrophenyl)sulfanylbicyclo[2.2.1]heptane
CID 91694395
(1R,3S,4S,5S)-3-chloro-4-(2,4-dinitrophenyl)sulfanylbicyclo[3.2.1]octan-6-one
CID 23240379
(1S,5R,6R,7R)-7-chloro-6-(2,4-dinitrophenyl)sulfanyl-8-oxabicyclo[3.2.1]octan-2-one
CID 134922319
[(1R,2S,4R,5R)-2,5-diacetyloxy-4-(2,4-dinitrophenyl)sulfanylcyclohexyl] acetate
CID 102229242
2,4-dinitro-1-(2-phenylcyclohex-2-en-1-yl)sulfanylbenzene
CID 23246455
1-(dicyclopropylmethoxysulfanyl)-2,4-dinitrobenzene
CID 11220610
S-(2,4-dinitrophenyl)thiohydroxylamine;hydrochloride
CID 175558039
(2S)-2-(4-chloro-2-nitrophenyl)sulfanylcyclohexan-1-one
CID 822425
1-(2-chlorocyclohexyl)oxy-4-nitrobenzene
CID 70179817
4-bromo-1-cyclohexylsulfanyl-2-nitrobenzene
CID 60647428
1-[3-(2,4-dinitrophenyl)sulfanylpropylsulfanyl]-2,4-dinitrobenzene
CID 3460056

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-2-chlorocyclohexyl]sulfanyl-2,4-dinitrobenzene?
The IUPAC name of 1-[(1S,2R)-2-chlorocyclohexyl]sulfanyl-2,4-dinitrobenzene (CID 6956233) is 1-[(1S,2R)-2-chlorocyclohexyl]sulfanyl-2,4-dinitrobenzene.
What is the SMILES notation for 1-[(1S,2R)-2-chlorocyclohexyl]sulfanyl-2,4-dinitrobenzene?
The canonical SMILES for 1-[(1S,2R)-2-chlorocyclohexyl]sulfanyl-2,4-dinitrobenzene is O=[N+]([O-])c1ccc(S[C@H]2CCCC[C@H]2Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[(1S,2R)-2-chlorocyclohexyl]sulfanyl-2,4-dinitrobenzene?
The InChIKey is LTAJOOMBQCYMBL-KOLCDFICSA-N. The full InChI is InChI=1S/C12H13ClN2O4S/c13-9-3-1-2-4-11(9)20-12-6-5-8(14(16)17)7-10(12)15(18)19/h5-7,9,11H,1-4H2/t9-,11+/m1/s1.
What are the key properties of 1-[(1S,2R)-2-chlorocyclohexyl]sulfanyl-2,4-dinitrobenzene?
1-[(1S,2R)-2-chlorocyclohexyl]sulfanyl-2,4-dinitrobenzene has a molecular weight of 316.77 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R)-2-chlorocyclohexyl]sulfanyl-2,4-dinitrobenzene is sourced from PubChem (CID 6956233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).