[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] thiocyanate

C11H19NS — CID 11008891

IUPAC[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] thiocyanate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@@H]1SC#N
InChIInChI=1S/C11H19NS/c1-8(2)10-5-4-9(3)6-11(10)13-7-12/h8-11H,4-6H2,1-3H3/t9-,10+,11+/m1/s1
InChIKeyUWGFUCLWVYMKSV-VWYCJHECSA-N
MW197.35 g/mol
LogP3.66
Rot. Bonds2

About [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] thiocyanate

[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] thiocyanate (PubChem CID 11008891) has the molecular formula C11H19NS and a molecular weight of 197.35 g/mol. Its IUPAC name is [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] thiocyanate.

Molecular Properties

Compound Name[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] thiocyanate
PubChem CID11008891
Molecular FormulaC11H19NS
Molecular Weight197.35 g/mol
Exact Mass197.12
IUPAC Name[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] thiocyanate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@@H]1SC#N
InChIInChI=1S/C11H19NS/c1-8(2)10-5-4-9(3)6-11(10)13-7-12/h8-11H,4-6H2,1-3H3/t9-,10+,11+/m1/s1
InChIKeyUWGFUCLWVYMKSV-VWYCJHECSA-N
XLogP3.66
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.35
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] thiocyanate?
The IUPAC name of [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] thiocyanate (CID 11008891) is [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] thiocyanate.
What is the SMILES notation for [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] thiocyanate?
The canonical SMILES for [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] thiocyanate is CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1SC#N.
What is the InChIKey of [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] thiocyanate?
The InChIKey is UWGFUCLWVYMKSV-VWYCJHECSA-N. The full InChI is InChI=1S/C11H19NS/c1-8(2)10-5-4-9(3)6-11(10)13-7-12/h8-11H,4-6H2,1-3H3/t9-,10+,11+/m1/s1.
What are the key properties of [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] thiocyanate?
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] thiocyanate has a molecular weight of 197.35 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] thiocyanate is sourced from PubChem (CID 11008891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).