[(1R,2R)-2-phenylselanylcyclohexyl] thiocyanate

C13H15NSSe — CID 10803865

IUPAC[(1R,2R)-2-phenylselanylcyclohexyl] thiocyanate
SMILESN#CS[C@@H]1CCCC[C@H]1[Se]c1ccccc1
InChIInChI=1S/C13H15NSSe/c14-10-15-12-8-4-5-9-13(12)16-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-9H2/t12-,13-/m1/s1
InChIKeyDTAGPCKZTCXOLH-CHWSQXEVSA-N
MW296.30 g/mol
LogP2.96
Rot. Bonds3

About [(1R,2R)-2-phenylselanylcyclohexyl] thiocyanate

[(1R,2R)-2-phenylselanylcyclohexyl] thiocyanate (PubChem CID 10803865) has the molecular formula C13H15NSSe and a molecular weight of 296.30 g/mol. Its IUPAC name is [(1R,2R)-2-phenylselanylcyclohexyl] thiocyanate.

Molecular Properties

Compound Name[(1R,2R)-2-phenylselanylcyclohexyl] thiocyanate
PubChem CID10803865
Molecular FormulaC13H15NSSe
Molecular Weight296.30 g/mol
Exact Mass297.01
IUPAC Name[(1R,2R)-2-phenylselanylcyclohexyl] thiocyanate
SMILESN#CS[C@@H]1CCCC[C@H]1[Se]c1ccccc1
InChIInChI=1S/C13H15NSSe/c14-10-15-12-8-4-5-9-13(12)16-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-9H2/t12-,13-/m1/s1
InChIKeyDTAGPCKZTCXOLH-CHWSQXEVSA-N
XLogP2.96
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1-chloro-2-phenylselanylcyclododecane
CID 12550112
2-phenylselanylcyclohexan-1-ol
CID 12531121
cis-(1S,2R)-2-phenylselanylcyclopentan-1-ol
CID 12779062
trans-(1S,2S)-2-phenylselanylcyclopentan-1-ol
CID 71414227
(2-hydroxycyclohexyl) thiocyanate
CID 11062645
[(1R,2R)-2-methoxycyclopentyl]selanylbenzene
CID 13444245
(2R,3S)-2-phenyl-3-phenylselanyloxane
CID 101160318
2,6-bis(phenylselanyl)-9-oxabicyclo[3.3.1]nonane
CID 12529951
(1R,5R)-2,6-bis(phenylselanyl)-9-oxabicyclo[3.3.1]nonane
CID 11091390
7-phenylselanyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
CID 12654992
2-benzylsulfanylcyclohexane-1-carbonitrile
CID 43292997
2-phenylselanyloxane
CID 11118188

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-phenylselanylcyclohexyl] thiocyanate?
The IUPAC name of [(1R,2R)-2-phenylselanylcyclohexyl] thiocyanate (CID 10803865) is [(1R,2R)-2-phenylselanylcyclohexyl] thiocyanate.
What is the SMILES notation for [(1R,2R)-2-phenylselanylcyclohexyl] thiocyanate?
The canonical SMILES for [(1R,2R)-2-phenylselanylcyclohexyl] thiocyanate is N#CS[C@@H]1CCCC[C@H]1[Se]c1ccccc1.
What is the InChIKey of [(1R,2R)-2-phenylselanylcyclohexyl] thiocyanate?
The InChIKey is DTAGPCKZTCXOLH-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H15NSSe/c14-10-15-12-8-4-5-9-13(12)16-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-9H2/t12-,13-/m1/s1.
What are the key properties of [(1R,2R)-2-phenylselanylcyclohexyl] thiocyanate?
[(1R,2R)-2-phenylselanylcyclohexyl] thiocyanate has a molecular weight of 296.30 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-phenylselanylcyclohexyl] thiocyanate is sourced from PubChem (CID 10803865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).