(1R,3S,4S,5R)-5-(2-nitrophenyl)sulfanyltricyclo[2.2.1.02,6]heptan-3-ol

C13H13NO3S — CID 13110656

IUPAC(1R,3S,4S,5R)-5-(2-nitrophenyl)sulfanyltricyclo[2.2.1.02,6]heptan-3-ol
SMILESO=[N+]([O-])c1ccccc1SC1C2C3C(O)[C@@H]1C[C@H]32
InChIInChI=1S/C13H13NO3S/c15-12-7-5-6-10(12)11(6)13(7)18-9-4-2-1-3-8(9)14(16)17/h1-4,6-7,10-13,15H,5H2/t6-,7+,10?,11?,12?,13?/m1/s1
InChIKeyCSSUPHHORWKRIW-NBFVOJFESA-N
MW263.32 g/mol
LogP2.31
Rot. Bonds3

About (1R,3S,4S,5R)-5-(2-nitrophenyl)sulfanyltricyclo[2.2.1.02,6]heptan-3-ol

(1R,3S,4S,5R)-5-(2-nitrophenyl)sulfanyltricyclo[2.2.1.02,6]heptan-3-ol (PubChem CID 13110656) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is (1R,3S,4S,5R)-5-(2-nitrophenyl)sulfanyltricyclo[2.2.1.02,6]heptan-3-ol.

Molecular Properties

Compound Name(1R,3S,4S,5R)-5-(2-nitrophenyl)sulfanyltricyclo[2.2.1.02,6]heptan-3-ol
PubChem CID13110656
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Name(1R,3S,4S,5R)-5-(2-nitrophenyl)sulfanyltricyclo[2.2.1.02,6]heptan-3-ol
SMILESO=[N+]([O-])c1ccccc1SC1C2C3C(O)[C@@H]1C[C@H]32
InChIInChI=1S/C13H13NO3S/c15-12-7-5-6-10(12)11(6)13(7)18-9-4-2-1-3-8(9)14(16)17/h1-4,6-7,10-13,15H,5H2/t6-,7+,10?,11?,12?,13?/m1/s1
InChIKeyCSSUPHHORWKRIW-NBFVOJFESA-N
XLogP2.31
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-iodo-3-(2-nitrophenyl)sulfanylbicyclo[2.2.1]heptane
CID 73190556
(2S,3S,4R,5R,6S)-2-methyl-6-(2-nitrophenyl)sulfanyloxane-3,4,5-triol
CID 125028457
cis-(1S,2R)-1-chloro-2-(2-nitrophenyl)sulfanylcyclooctane
CID 682620
(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
(2S)-2-(2-nitrophenyl)sulfanylcyclooctan-1-one
CID 822416
3-(2-nitrophenyl)sulfanyl-N-propylcyclohexan-1-amine
CID 64717794
N-methyl-2-(2-nitrophenyl)sulfanylcyclopentan-1-amine
CID 64610741
1-tert-butylsulfanyl-2-nitrobenzene
CID 15655967
1-(difluoromethylsulfanyl)-2-nitrobenzene
CID 131851739
2-benzoyl-6-(2-nitrophenyl)sulfanylcyclohexan-1-one
CID 3453061
(5S)-2,5-dimethyl-4-[methyl-(2-nitrophenyl)sulfanylamino]oxane-3,5-diol
CID 163883152

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,5R)-5-(2-nitrophenyl)sulfanyltricyclo[2.2.1.02,6]heptan-3-ol?
The IUPAC name of (1R,3S,4S,5R)-5-(2-nitrophenyl)sulfanyltricyclo[2.2.1.02,6]heptan-3-ol (CID 13110656) is (1R,3S,4S,5R)-5-(2-nitrophenyl)sulfanyltricyclo[2.2.1.02,6]heptan-3-ol.
What is the SMILES notation for (1R,3S,4S,5R)-5-(2-nitrophenyl)sulfanyltricyclo[2.2.1.02,6]heptan-3-ol?
The canonical SMILES for (1R,3S,4S,5R)-5-(2-nitrophenyl)sulfanyltricyclo[2.2.1.02,6]heptan-3-ol is O=[N+]([O-])c1ccccc1SC1C2C3C(O)[C@@H]1C[C@H]32.
What is the InChIKey of (1R,3S,4S,5R)-5-(2-nitrophenyl)sulfanyltricyclo[2.2.1.02,6]heptan-3-ol?
The InChIKey is CSSUPHHORWKRIW-NBFVOJFESA-N. The full InChI is InChI=1S/C13H13NO3S/c15-12-7-5-6-10(12)11(6)13(7)18-9-4-2-1-3-8(9)14(16)17/h1-4,6-7,10-13,15H,5H2/t6-,7+,10?,11?,12?,13?/m1/s1.
What are the key properties of (1R,3S,4S,5R)-5-(2-nitrophenyl)sulfanyltricyclo[2.2.1.02,6]heptan-3-ol?
(1R,3S,4S,5R)-5-(2-nitrophenyl)sulfanyltricyclo[2.2.1.02,6]heptan-3-ol has a molecular weight of 263.32 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,5R)-5-(2-nitrophenyl)sulfanyltricyclo[2.2.1.02,6]heptan-3-ol is sourced from PubChem (CID 13110656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).