(1R,3S,4S,5S)-3-chloro-4-(2,4-dinitrophenyl)sulfanylbicyclo[3.2.1]octan-6-one

C14H13ClN2O5S — CID 23240379

IUPAC(1R,3S,4S,5S)-3-chloro-4-(2,4-dinitrophenyl)sulfanylbicyclo[3.2.1]octan-6-one
SMILESO=C1C[C@@H]2C[C@H](Cl)[C@@H](Sc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@H]1C2
InChIInChI=1S/C14H13ClN2O5S/c15-10-4-7-3-9(12(18)5-7)14(10)23-13-2-1-8(16(19)20)6-11(13)17(21)22/h1-2,6-7,9-10,14H,3-5H2/t7-,9-,10-,14-/m0/s1
InChIKeyPYAUWXQHAVUROS-XPXLTNGVSA-N
MW356.79 g/mol
LogP3.57
Rot. Bonds4

About (1R,3S,4S,5S)-3-chloro-4-(2,4-dinitrophenyl)sulfanylbicyclo[3.2.1]octan-6-one

(1R,3S,4S,5S)-3-chloro-4-(2,4-dinitrophenyl)sulfanylbicyclo[3.2.1]octan-6-one (PubChem CID 23240379) has the molecular formula C14H13ClN2O5S and a molecular weight of 356.79 g/mol. Its IUPAC name is (1R,3S,4S,5S)-3-chloro-4-(2,4-dinitrophenyl)sulfanylbicyclo[3.2.1]octan-6-one.

Molecular Properties

Compound Name(1R,3S,4S,5S)-3-chloro-4-(2,4-dinitrophenyl)sulfanylbicyclo[3.2.1]octan-6-one
PubChem CID23240379
Molecular FormulaC14H13ClN2O5S
Molecular Weight356.79 g/mol
Exact Mass356.02
IUPAC Name(1R,3S,4S,5S)-3-chloro-4-(2,4-dinitrophenyl)sulfanylbicyclo[3.2.1]octan-6-one
SMILESO=C1C[C@@H]2C[C@H](Cl)[C@@H](Sc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@H]1C2
InChIInChI=1S/C14H13ClN2O5S/c15-10-4-7-3-9(12(18)5-7)14(10)23-13-2-1-8(16(19)20)6-11(13)17(21)22/h1-2,6-7,9-10,14H,3-5H2/t7-,9-,10-,14-/m0/s1
InChIKeyPYAUWXQHAVUROS-XPXLTNGVSA-N
XLogP3.57
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.79
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-chloro-3-(2,4-dinitrophenyl)sulfanylbicyclo[2.2.1]heptane
CID 91694395
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,2S,4R,5R)-2,5-diacetyloxy-4-(2,4-dinitrophenyl)sulfanylcyclohexyl] acetate
CID 102229242
S-(2,4-dinitrophenyl)thiohydroxylamine;hydrochloride
CID 175558039
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-[3-(2,4-dinitrophenyl)sulfanylpropylsulfanyl]-2,4-dinitrobenzene
CID 3460056
1-(dicyclopropylmethoxysulfanyl)-2,4-dinitrobenzene
CID 11220610
2,4-dinitro-1-(2-phenylcyclohex-2-en-1-yl)sulfanylbenzene
CID 23246455
(2,4-dinitrophenyl) pyrrolidine-1-carbodithioate
CID 9112818
4-(2,4-dinitrophenyl)sulfanyl-1-methyl-2-nitrobenzene
CID 57359203

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,5S)-3-chloro-4-(2,4-dinitrophenyl)sulfanylbicyclo[3.2.1]octan-6-one?
The IUPAC name of (1R,3S,4S,5S)-3-chloro-4-(2,4-dinitrophenyl)sulfanylbicyclo[3.2.1]octan-6-one (CID 23240379) is (1R,3S,4S,5S)-3-chloro-4-(2,4-dinitrophenyl)sulfanylbicyclo[3.2.1]octan-6-one.
What is the SMILES notation for (1R,3S,4S,5S)-3-chloro-4-(2,4-dinitrophenyl)sulfanylbicyclo[3.2.1]octan-6-one?
The canonical SMILES for (1R,3S,4S,5S)-3-chloro-4-(2,4-dinitrophenyl)sulfanylbicyclo[3.2.1]octan-6-one is O=C1C[C@@H]2C[C@H](Cl)[C@@H](Sc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@H]1C2.
What is the InChIKey of (1R,3S,4S,5S)-3-chloro-4-(2,4-dinitrophenyl)sulfanylbicyclo[3.2.1]octan-6-one?
The InChIKey is PYAUWXQHAVUROS-XPXLTNGVSA-N. The full InChI is InChI=1S/C14H13ClN2O5S/c15-10-4-7-3-9(12(18)5-7)14(10)23-13-2-1-8(16(19)20)6-11(13)17(21)22/h1-2,6-7,9-10,14H,3-5H2/t7-,9-,10-,14-/m0/s1.
What are the key properties of (1R,3S,4S,5S)-3-chloro-4-(2,4-dinitrophenyl)sulfanylbicyclo[3.2.1]octan-6-one?
(1R,3S,4S,5S)-3-chloro-4-(2,4-dinitrophenyl)sulfanylbicyclo[3.2.1]octan-6-one has a molecular weight of 356.79 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,5S)-3-chloro-4-(2,4-dinitrophenyl)sulfanylbicyclo[3.2.1]octan-6-one is sourced from PubChem (CID 23240379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).