[(1R,2R)-2-azidocyclohexyl]sulfanylbenzene

C12H15N3S — CID 131724409

IUPAC[(1R,2R)-2-azidocyclohexyl]sulfanylbenzene
SMILES[N-]=[N+]=N[C@@H]1CCCC[C@H]1Sc1ccccc1
InChIInChI=1S/C12H15N3S/c13-15-14-11-8-4-5-9-12(11)16-10-6-2-1-3-7-10/h1-3,6-7,11-12H,4-5,8-9H2/t11-,12-/m1/s1
InChIKeyMUFZLKAJBMBRKQ-VXGBXAGGSA-N
MW233.34 g/mol
LogP4.40
Rot. Bonds3

About [(1R,2R)-2-azidocyclohexyl]sulfanylbenzene

[(1R,2R)-2-azidocyclohexyl]sulfanylbenzene (PubChem CID 131724409) has the molecular formula C12H15N3S and a molecular weight of 233.34 g/mol. Its IUPAC name is [(1R,2R)-2-azidocyclohexyl]sulfanylbenzene.

Molecular Properties

Compound Name[(1R,2R)-2-azidocyclohexyl]sulfanylbenzene
PubChem CID131724409
Molecular FormulaC12H15N3S
Molecular Weight233.34 g/mol
Exact Mass233.10
IUPAC Name[(1R,2R)-2-azidocyclohexyl]sulfanylbenzene
SMILES[N-]=[N+]=N[C@@H]1CCCC[C@H]1Sc1ccccc1
InChIInChI=1S/C12H15N3S/c13-15-14-11-8-4-5-9-12(11)16-10-6-2-1-3-7-10/h1-3,6-7,11-12H,4-5,8-9H2/t11-,12-/m1/s1
InChIKeyMUFZLKAJBMBRKQ-VXGBXAGGSA-N
XLogP4.40
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

trans-2-Phenylthiocyclohexylamine
CID 13403702
2-(Phenylsulfanyl)cyclohexan-1-amine
CID 13403701
[(2-Azidoethyl)sulfanyl]benzene
CID 13584846
(2-Azido-1-fluoroethyl)sulfanylbenzene
CID 21589688
(3As,7ar)-2-phenylsulfanyl-3a,4,5,6,7,7a-hexahydro-benzothiazole
CID 12699792
4-Azidobutylsulfanylbenzene
CID 85737087
[(1S,2R)-2-phenylsulfanylcyclohexyl]hydrazine
CID 96583895
10-Azidodecylsulfanylbenzene
CID 134842747
6-Azidohexylsulfanylbenzene
CID 134859396
3,4-Diazidobutylsulfanylbenzene
CID 138964211
2-(3-Azidopropylsulfanyl)-1,4-difluorobenzene
CID 55138383
1-(2-Azidoethylsulfanyl)-4-fluorobenzene
CID 61373287

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-azidocyclohexyl]sulfanylbenzene?
The IUPAC name of [(1R,2R)-2-azidocyclohexyl]sulfanylbenzene (CID 131724409) is [(1R,2R)-2-azidocyclohexyl]sulfanylbenzene.
What is the SMILES notation for [(1R,2R)-2-azidocyclohexyl]sulfanylbenzene?
The canonical SMILES for [(1R,2R)-2-azidocyclohexyl]sulfanylbenzene is [N-]=[N+]=N[C@@H]1CCCC[C@H]1Sc1ccccc1.
What is the InChIKey of [(1R,2R)-2-azidocyclohexyl]sulfanylbenzene?
The InChIKey is MUFZLKAJBMBRKQ-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H15N3S/c13-15-14-11-8-4-5-9-12(11)16-10-6-2-1-3-7-10/h1-3,6-7,11-12H,4-5,8-9H2/t11-,12-/m1/s1.
What are the key properties of [(1R,2R)-2-azidocyclohexyl]sulfanylbenzene?
[(1R,2R)-2-azidocyclohexyl]sulfanylbenzene has a molecular weight of 233.34 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-azidocyclohexyl]sulfanylbenzene is sourced from PubChem (CID 131724409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).