2-chloro-3-(2,4-dinitrophenyl)sulfanylbicyclo[2.2.1]heptane

C13H13ClN2O4S — CID 91694395

IUPAC2-chloro-3-(2,4-dinitrophenyl)sulfanylbicyclo[2.2.1]heptane
SMILESO=[N+]([O-])c1ccc(SC2C3CCC(C3)C2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H13ClN2O4S/c14-12-7-1-2-8(5-7)13(12)21-11-4-3-9(15(17)18)6-10(11)16(19)20/h3-4,6-8,12-13H,1-2,5H2
InChIKeyJFVNTJRMFWWEKC-UHFFFAOYSA-N
MW328.78 g/mol
LogP4.00
Rot. Bonds4

About 2-chloro-3-(2,4-dinitrophenyl)sulfanylbicyclo[2.2.1]heptane

2-chloro-3-(2,4-dinitrophenyl)sulfanylbicyclo[2.2.1]heptane (PubChem CID 91694395) has the molecular formula C13H13ClN2O4S and a molecular weight of 328.78 g/mol. Its IUPAC name is 2-chloro-3-(2,4-dinitrophenyl)sulfanylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-chloro-3-(2,4-dinitrophenyl)sulfanylbicyclo[2.2.1]heptane
PubChem CID91694395
Molecular FormulaC13H13ClN2O4S
Molecular Weight328.78 g/mol
Exact Mass328.03
IUPAC Name2-chloro-3-(2,4-dinitrophenyl)sulfanylbicyclo[2.2.1]heptane
SMILESO=[N+]([O-])c1ccc(SC2C3CCC(C3)C2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H13ClN2O4S/c14-12-7-1-2-8(5-7)13(12)21-11-4-3-9(15(17)18)6-10(11)16(19)20/h3-4,6-8,12-13H,1-2,5H2
InChIKeyJFVNTJRMFWWEKC-UHFFFAOYSA-N
XLogP4.00
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.78
LogP ≤ 54.00
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

1-[(1S,2R)-2-chlorocyclohexyl]sulfanyl-2,4-dinitrobenzene
CID 6956233
(1S,5R,6R,7R)-7-chloro-6-(2,4-dinitrophenyl)sulfanyl-8-oxabicyclo[3.2.1]octan-2-one
CID 134922319
(1R,3S,4S,5S)-3-chloro-4-(2,4-dinitrophenyl)sulfanylbicyclo[3.2.1]octan-6-one
CID 23240379
2-iodo-3-(2-nitrophenyl)sulfanylbicyclo[2.2.1]heptane
CID 73190556
1-(dicyclopropylmethoxysulfanyl)-2,4-dinitrobenzene
CID 11220610
S-(2,4-dinitrophenyl)thiohydroxylamine;hydrochloride
CID 175558039
[(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-[3-(2,4-dinitrophenyl)sulfanylpropylsulfanyl]-2,4-dinitrobenzene
CID 3460056
1-[4-[4-(2,4-dinitrophenyl)sulfanylphenoxy]phenyl]sulfanyl-2,4-dinitrobenzene
CID 3090660
(2S)-2-(4-chloro-2-nitrophenyl)sulfanylcyclohexan-1-one
CID 822425
1-methyl-4-(2-methyl-4-nitrophenyl)sulfanylpiperidine
CID 172578266

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(2,4-dinitrophenyl)sulfanylbicyclo[2.2.1]heptane?
The IUPAC name of 2-chloro-3-(2,4-dinitrophenyl)sulfanylbicyclo[2.2.1]heptane (CID 91694395) is 2-chloro-3-(2,4-dinitrophenyl)sulfanylbicyclo[2.2.1]heptane.
What is the SMILES notation for 2-chloro-3-(2,4-dinitrophenyl)sulfanylbicyclo[2.2.1]heptane?
The canonical SMILES for 2-chloro-3-(2,4-dinitrophenyl)sulfanylbicyclo[2.2.1]heptane is O=[N+]([O-])c1ccc(SC2C3CCC(C3)C2Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 2-chloro-3-(2,4-dinitrophenyl)sulfanylbicyclo[2.2.1]heptane?
The InChIKey is JFVNTJRMFWWEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O4S/c14-12-7-1-2-8(5-7)13(12)21-11-4-3-9(15(17)18)6-10(11)16(19)20/h3-4,6-8,12-13H,1-2,5H2.
What are the key properties of 2-chloro-3-(2,4-dinitrophenyl)sulfanylbicyclo[2.2.1]heptane?
2-chloro-3-(2,4-dinitrophenyl)sulfanylbicyclo[2.2.1]heptane has a molecular weight of 328.78 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(2,4-dinitrophenyl)sulfanylbicyclo[2.2.1]heptane is sourced from PubChem (CID 91694395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).