[(1R,2R)-1,2-dicyano-2-phenylethyl] thiocyanate

C11H7N3S — CID 42107662

IUPAC[(1R,2R)-1,2-dicyano-2-phenylethyl] thiocyanate
SMILESN#CS[C@@H](C#N)[C@@H](C#N)c1ccccc1
InChIInChI=1S/C11H7N3S/c12-6-10(11(7-13)15-8-14)9-4-2-1-3-5-9/h1-5,10-11H/t10-,11-/m0/s1
InChIKeyFFDGJFFHPKCGCN-QWRGUYRKSA-N
MW213.26 g/mol
LogP2.40
Rot. Bonds3

About [(1R,2R)-1,2-dicyano-2-phenylethyl] thiocyanate

[(1R,2R)-1,2-dicyano-2-phenylethyl] thiocyanate (PubChem CID 42107662) has the molecular formula C11H7N3S and a molecular weight of 213.26 g/mol. Its IUPAC name is [(1R,2R)-1,2-dicyano-2-phenylethyl] thiocyanate.

Molecular Properties

Compound Name[(1R,2R)-1,2-dicyano-2-phenylethyl] thiocyanate
PubChem CID42107662
Molecular FormulaC11H7N3S
Molecular Weight213.26 g/mol
Exact Mass213.04
IUPAC Name[(1R,2R)-1,2-dicyano-2-phenylethyl] thiocyanate
SMILESN#CS[C@@H](C#N)[C@@H](C#N)c1ccccc1
InChIInChI=1S/C11H7N3S/c12-6-10(11(7-13)15-8-14)9-4-2-1-3-5-9/h1-5,10-11H/t10-,11-/m0/s1
InChIKeyFFDGJFFHPKCGCN-QWRGUYRKSA-N
XLogP2.40
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,2R)-1,2-dicyano-2-phenylethyl] thiocyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R)-2,3-diphenylbutanedinitrile
CID 714999
3-bromo-2,3-diphenylpropanenitrile
CID 14451941
2-(4-methylphenyl)-3-phenylbutanenitrile
CID 82140186
2-phenyl-2-phosphanylacetonitrile
CID 174529677
3-(4-chlorophenyl)-2,4-diphenylpentanedinitrile
CID 11428266
ethane;2-phenylpropanenitrile
CID 91366777
2-[4-(dimethylamino)phenyl]-3-phenylbutanenitrile
CID 82140216
2,4-dimethyl-3-phenylpentanedinitrile
CID 19049764
[cyano(phenyl)methyl]-trimethylazanium
CID 11108915
2,3-diphenylhex-5-enenitrile;ethane;yttrium
CID 160854538
methyl 4-cyano-3,4-diphenylbutanoate
CID 11780891
ethane;5-methoxy-2,3-diphenylhex-5-enenitrile
CID 159295658

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-1,2-dicyano-2-phenylethyl] thiocyanate?
The IUPAC name of [(1R,2R)-1,2-dicyano-2-phenylethyl] thiocyanate (CID 42107662) is [(1R,2R)-1,2-dicyano-2-phenylethyl] thiocyanate.
What is the SMILES notation for [(1R,2R)-1,2-dicyano-2-phenylethyl] thiocyanate?
The canonical SMILES for [(1R,2R)-1,2-dicyano-2-phenylethyl] thiocyanate is N#CS[C@@H](C#N)[C@@H](C#N)c1ccccc1.
What is the InChIKey of [(1R,2R)-1,2-dicyano-2-phenylethyl] thiocyanate?
The InChIKey is FFDGJFFHPKCGCN-QWRGUYRKSA-N. The full InChI is InChI=1S/C11H7N3S/c12-6-10(11(7-13)15-8-14)9-4-2-1-3-5-9/h1-5,10-11H/t10-,11-/m0/s1.
What are the key properties of [(1R,2R)-1,2-dicyano-2-phenylethyl] thiocyanate?
[(1R,2R)-1,2-dicyano-2-phenylethyl] thiocyanate has a molecular weight of 213.26 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-1,2-dicyano-2-phenylethyl] thiocyanate is sourced from PubChem (CID 42107662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).