4-isothiocyanato-4-methyl-1-propan-2-ylcyclohexene

C11H17NS — CID 155666226

IUPAC4-isothiocyanato-4-methyl-1-propan-2-ylcyclohexene
SMILESCC(C)C1=CCC(C)(N=C=S)CC1
InChIInChI=1S/C11H17NS/c1-9(2)10-4-6-11(3,7-5-10)12-8-13/h4,9H,5-7H2,1-3H3
InChIKeyJELGCBVBYRCGII-UHFFFAOYSA-N
MW195.33 g/mol
LogP3.61
Rot. Bonds2

About 4-isothiocyanato-4-methyl-1-propan-2-ylcyclohexene

4-isothiocyanato-4-methyl-1-propan-2-ylcyclohexene (PubChem CID 155666226) has the molecular formula C11H17NS and a molecular weight of 195.33 g/mol. Its IUPAC name is 4-isothiocyanato-4-methyl-1-propan-2-ylcyclohexene.

Molecular Properties

Compound Name4-isothiocyanato-4-methyl-1-propan-2-ylcyclohexene
PubChem CID155666226
Molecular FormulaC11H17NS
Molecular Weight195.33 g/mol
Exact Mass195.11
IUPAC Name4-isothiocyanato-4-methyl-1-propan-2-ylcyclohexene
SMILESCC(C)C1=CCC(C)(N=C=S)CC1
InChIInChI=1S/C11H17NS/c1-9(2)10-4-6-11(3,7-5-10)12-8-13/h4,9H,5-7H2,1-3H3
InChIKeyJELGCBVBYRCGII-UHFFFAOYSA-N
XLogP3.61
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.33
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-isothiocyanato-4-methyl-1-propan-2-ylcyclohexene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-isothiocyanato-4-methyl-1-propan-2-ylcyclohexene?
The IUPAC name of 4-isothiocyanato-4-methyl-1-propan-2-ylcyclohexene (CID 155666226) is 4-isothiocyanato-4-methyl-1-propan-2-ylcyclohexene.
What is the SMILES notation for 4-isothiocyanato-4-methyl-1-propan-2-ylcyclohexene?
The canonical SMILES for 4-isothiocyanato-4-methyl-1-propan-2-ylcyclohexene is CC(C)C1=CCC(C)(N=C=S)CC1.
What is the InChIKey of 4-isothiocyanato-4-methyl-1-propan-2-ylcyclohexene?
The InChIKey is JELGCBVBYRCGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NS/c1-9(2)10-4-6-11(3,7-5-10)12-8-13/h4,9H,5-7H2,1-3H3.
What are the key properties of 4-isothiocyanato-4-methyl-1-propan-2-ylcyclohexene?
4-isothiocyanato-4-methyl-1-propan-2-ylcyclohexene has a molecular weight of 195.33 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isothiocyanato-4-methyl-1-propan-2-ylcyclohexene is sourced from PubChem (CID 155666226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).