[(2R)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl] thiocyanate

C16H25NS — CID 162983938

IUPAC[(2R)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl] thiocyanate
SMILESCC(C)=CCC[C@@](C)(SC#N)[C@H]1CC=C(C)CC1
InChIInChI=1S/C16H25NS/c1-13(2)6-5-11-16(4,18-12-17)15-9-7-14(3)8-10-15/h6-7,15H,5,8-11H2,1-4H3/t15-,16+/m0/s1
InChIKeyHVGZCCDETWAGDK-JKSUJKDBSA-N
MW263.45 g/mol
LogP5.45
Rot. Bonds5

About [(2R)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl] thiocyanate

[(2R)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl] thiocyanate (PubChem CID 162983938) has the molecular formula C16H25NS and a molecular weight of 263.45 g/mol. Its IUPAC name is [(2R)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl] thiocyanate.

Molecular Properties

Compound Name[(2R)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl] thiocyanate
PubChem CID162983938
Molecular FormulaC16H25NS
Molecular Weight263.45 g/mol
Exact Mass263.17
IUPAC Name[(2R)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl] thiocyanate
SMILESCC(C)=CCC[C@@](C)(SC#N)[C@H]1CC=C(C)CC1
InChIInChI=1S/C16H25NS/c1-13(2)6-5-11-16(4,18-12-17)15-9-7-14(3)8-10-15/h6-7,15H,5,8-11H2,1-4H3/t15-,16+/m0/s1
InChIKeyHVGZCCDETWAGDK-JKSUJKDBSA-N
XLogP5.45
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500263.45
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl] thiocyanate?
The IUPAC name of [(2R)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl] thiocyanate (CID 162983938) is [(2R)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl] thiocyanate.
What is the SMILES notation for [(2R)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl] thiocyanate?
The canonical SMILES for [(2R)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl] thiocyanate is CC(C)=CCC[C@@](C)(SC#N)[C@H]1CC=C(C)CC1.
What is the InChIKey of [(2R)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl] thiocyanate?
The InChIKey is HVGZCCDETWAGDK-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H25NS/c1-13(2)6-5-11-16(4,18-12-17)15-9-7-14(3)8-10-15/h6-7,15H,5,8-11H2,1-4H3/t15-,16+/m0/s1.
What are the key properties of [(2R)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl] thiocyanate?
[(2R)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl] thiocyanate has a molecular weight of 263.45 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl] thiocyanate is sourced from PubChem (CID 162983938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).