2,4-dinitro-1-(2-phenylcyclohex-2-en-1-yl)sulfanylbenzene

C18H16N2O4S — CID 23246455

IUPAC2,4-dinitro-1-(2-phenylcyclohex-2-en-1-yl)sulfanylbenzene
SMILESO=[N+]([O-])c1ccc(SC2CCCC=C2c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H16N2O4S/c21-19(22)14-10-11-18(16(12-14)20(23)24)25-17-9-5-4-8-15(17)13-6-2-1-3-7-13/h1-3,6-8,10-12,17H,4-5,9H2
InChIKeyKUAUFFRQLJNVJP-UHFFFAOYSA-N
MW356.40 g/mol
LogP5.23
Rot. Bonds5

About 2,4-dinitro-1-(2-phenylcyclohex-2-en-1-yl)sulfanylbenzene

2,4-dinitro-1-(2-phenylcyclohex-2-en-1-yl)sulfanylbenzene (PubChem CID 23246455) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is 2,4-dinitro-1-(2-phenylcyclohex-2-en-1-yl)sulfanylbenzene.

Molecular Properties

Compound Name2,4-dinitro-1-(2-phenylcyclohex-2-en-1-yl)sulfanylbenzene
PubChem CID23246455
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Name2,4-dinitro-1-(2-phenylcyclohex-2-en-1-yl)sulfanylbenzene
SMILESO=[N+]([O-])c1ccc(SC2CCCC=C2c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H16N2O4S/c21-19(22)14-10-11-18(16(12-14)20(23)24)25-17-9-5-4-8-15(17)13-6-2-1-3-7-13/h1-3,6-8,10-12,17H,4-5,9H2
InChIKeyKUAUFFRQLJNVJP-UHFFFAOYSA-N
XLogP5.23
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.40
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S,2R)-2-chlorocyclohexyl]sulfanyl-2,4-dinitrobenzene
CID 6956233
S-(2,4-dinitrophenyl)thiohydroxylamine;hydrochloride
CID 175558039
1-(2,4-dinitrophenyl)sulfanyl-4-phenylphthalazine
CID 9334816
2-chloro-3-(2,4-dinitrophenyl)sulfanylbicyclo[2.2.1]heptane
CID 91694395
4-cyclohexylsulfanyl-1-(2,4-dinitrophenyl)-3-phenylpyrazole
CID 54763233
2-[benzyl-(2,4-dinitrophenyl)sulfanylamino]acetic acid
CID 10832529
1-(dicyclopropylmethoxysulfanyl)-2,4-dinitrobenzene
CID 11220610
(1S,5R,6R,7R)-7-chloro-6-(2,4-dinitrophenyl)sulfanyl-8-oxabicyclo[3.2.1]octan-2-one
CID 134922319
(2S)-2-(4-chloro-2-nitrophenyl)sulfanylcyclohexan-1-one
CID 822425
(2S)-2-(2-nitrophenyl)sulfanylcyclooctan-1-one
CID 822416
3-benzhydrylidene-2-(4-nitrophenyl)-5,6,7,7a-tetrahydro-1-benzofuran
CID 102295532
(2,4-dinitrophenyl)sulfanyl benzoate
CID 154123636

Frequently Asked Questions

What is the IUPAC name of 2,4-dinitro-1-(2-phenylcyclohex-2-en-1-yl)sulfanylbenzene?
The IUPAC name of 2,4-dinitro-1-(2-phenylcyclohex-2-en-1-yl)sulfanylbenzene (CID 23246455) is 2,4-dinitro-1-(2-phenylcyclohex-2-en-1-yl)sulfanylbenzene.
What is the SMILES notation for 2,4-dinitro-1-(2-phenylcyclohex-2-en-1-yl)sulfanylbenzene?
The canonical SMILES for 2,4-dinitro-1-(2-phenylcyclohex-2-en-1-yl)sulfanylbenzene is O=[N+]([O-])c1ccc(SC2CCCC=C2c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 2,4-dinitro-1-(2-phenylcyclohex-2-en-1-yl)sulfanylbenzene?
The InChIKey is KUAUFFRQLJNVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c21-19(22)14-10-11-18(16(12-14)20(23)24)25-17-9-5-4-8-15(17)13-6-2-1-3-7-13/h1-3,6-8,10-12,17H,4-5,9H2.
What are the key properties of 2,4-dinitro-1-(2-phenylcyclohex-2-en-1-yl)sulfanylbenzene?
2,4-dinitro-1-(2-phenylcyclohex-2-en-1-yl)sulfanylbenzene has a molecular weight of 356.40 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitro-1-(2-phenylcyclohex-2-en-1-yl)sulfanylbenzene is sourced from PubChem (CID 23246455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).