2-iodo-3-(2-nitrophenyl)sulfanylbicyclo[2.2.1]heptane

C13H14INO2S — CID 73190556

IUPAC2-iodo-3-(2-nitrophenyl)sulfanylbicyclo[2.2.1]heptane
SMILESO=[N+]([O-])c1ccccc1SC1C2CCC(C2)C1I
InChIInChI=1S/C13H14INO2S/c14-12-8-5-6-9(7-8)13(12)18-11-4-2-1-3-10(11)15(16)17/h1-4,8-9,12-13H,5-7H2
InChIKeyJNOCVXLIYZJAEV-UHFFFAOYSA-N
MW375.23 g/mol
LogP4.29
Rot. Bonds3

About 2-iodo-3-(2-nitrophenyl)sulfanylbicyclo[2.2.1]heptane

2-iodo-3-(2-nitrophenyl)sulfanylbicyclo[2.2.1]heptane (PubChem CID 73190556) has the molecular formula C13H14INO2S and a molecular weight of 375.23 g/mol. Its IUPAC name is 2-iodo-3-(2-nitrophenyl)sulfanylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-iodo-3-(2-nitrophenyl)sulfanylbicyclo[2.2.1]heptane
PubChem CID73190556
Molecular FormulaC13H14INO2S
Molecular Weight375.23 g/mol
Exact Mass374.98
IUPAC Name2-iodo-3-(2-nitrophenyl)sulfanylbicyclo[2.2.1]heptane
SMILESO=[N+]([O-])c1ccccc1SC1C2CCC(C2)C1I
InChIInChI=1S/C13H14INO2S/c14-12-8-5-6-9(7-8)13(12)18-11-4-2-1-3-10(11)15(16)17/h1-4,8-9,12-13H,5-7H2
InChIKeyJNOCVXLIYZJAEV-UHFFFAOYSA-N
XLogP4.29
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.23
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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
(1R,3S,4S,5R)-5-(2-nitrophenyl)sulfanyltricyclo[2.2.1.02,6]heptan-3-ol
CID 13110656
2-chloro-3-(2,4-dinitrophenyl)sulfanylbicyclo[2.2.1]heptane
CID 91694395
N-methyl-2-(2-nitrophenyl)sulfanylcyclopentan-1-amine
CID 64610741
(2S)-2-(2-nitrophenyl)sulfanylcyclooctan-1-one
CID 822416
N-ethyl-2-(2-nitrophenyl)sulfanylcyclopentan-1-amine
CID 64610743
N,2,2-trimethyl-6-(2-nitrophenyl)sulfanylcyclohexan-1-amine
CID 79847868
2-benzoyl-6-(2-nitrophenyl)sulfanylcyclohexan-1-one
CID 3453061
(1S,7R,8R,10S)-8-chloro-10-(2-nitrophenyl)sulfanyl-3,5-diphenyl-4-oxatricyclo[5.2.1.02,6]deca-2,5-diene
CID 15417660
N-methyl-2-(2-nitrophenyl)sulfanyl-2,3-dihydro-1H-inden-1-amine
CID 64612170
3-(2-nitrophenyl)sulfanyl-N-propylcyclohexan-1-amine
CID 64717794
1-(difluoromethylsulfanyl)-2-nitrobenzene
CID 131851739

Frequently Asked Questions

What is the IUPAC name of 2-iodo-3-(2-nitrophenyl)sulfanylbicyclo[2.2.1]heptane?
The IUPAC name of 2-iodo-3-(2-nitrophenyl)sulfanylbicyclo[2.2.1]heptane (CID 73190556) is 2-iodo-3-(2-nitrophenyl)sulfanylbicyclo[2.2.1]heptane.
What is the SMILES notation for 2-iodo-3-(2-nitrophenyl)sulfanylbicyclo[2.2.1]heptane?
The canonical SMILES for 2-iodo-3-(2-nitrophenyl)sulfanylbicyclo[2.2.1]heptane is O=[N+]([O-])c1ccccc1SC1C2CCC(C2)C1I.
What is the InChIKey of 2-iodo-3-(2-nitrophenyl)sulfanylbicyclo[2.2.1]heptane?
The InChIKey is JNOCVXLIYZJAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14INO2S/c14-12-8-5-6-9(7-8)13(12)18-11-4-2-1-3-10(11)15(16)17/h1-4,8-9,12-13H,5-7H2.
What are the key properties of 2-iodo-3-(2-nitrophenyl)sulfanylbicyclo[2.2.1]heptane?
2-iodo-3-(2-nitrophenyl)sulfanylbicyclo[2.2.1]heptane has a molecular weight of 375.23 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-3-(2-nitrophenyl)sulfanylbicyclo[2.2.1]heptane is sourced from PubChem (CID 73190556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).