isothiocyanic acid;methylcyclohexane

C9H16N2S2 — CID 87092956

IUPACisothiocyanic acid;methylcyclohexane
SMILESCC1CCCCC1.N=C=S.N=C=S
InChIInChI=1S/C7H14.2CHNS/c1-7-5-3-2-4-6-7;2*2-1-3/h7H,2-6H2,1H3;2*2H
InChIKeyXTWVMLVAIXYCEJ-UHFFFAOYSA-N
MW216.37 g/mol
LogP3.92
Rot. Bonds

About isothiocyanic acid;methylcyclohexane

isothiocyanic acid;methylcyclohexane (PubChem CID 87092956) has the molecular formula C9H16N2S2 and a molecular weight of 216.37 g/mol. Its IUPAC name is isothiocyanic acid;methylcyclohexane.

Molecular Properties

Compound Nameisothiocyanic acid;methylcyclohexane
PubChem CID87092956
Molecular FormulaC9H16N2S2
Molecular Weight216.37 g/mol
Exact Mass216.08
IUPAC Nameisothiocyanic acid;methylcyclohexane
SMILESCC1CCCCC1.N=C=S.N=C=S
InChIInChI=1S/C7H14.2CHNS/c1-7-5-3-2-4-6-7;2*2-1-3/h7H,2-6H2,1H3;2*2H
InChIKeyXTWVMLVAIXYCEJ-UHFFFAOYSA-N
XLogP3.92
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.37
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze isothiocyanic acid;methylcyclohexane 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 isothiocyanic acid;methylcyclohexane?
The IUPAC name of isothiocyanic acid;methylcyclohexane (CID 87092956) is isothiocyanic acid;methylcyclohexane.
What is the SMILES notation for isothiocyanic acid;methylcyclohexane?
The canonical SMILES for isothiocyanic acid;methylcyclohexane is CC1CCCCC1.N=C=S.N=C=S.
What is the InChIKey of isothiocyanic acid;methylcyclohexane?
The InChIKey is XTWVMLVAIXYCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14.2CHNS/c1-7-5-3-2-4-6-7;2*2-1-3/h7H,2-6H2,1H3;2*2H.
What are the key properties of isothiocyanic acid;methylcyclohexane?
isothiocyanic acid;methylcyclohexane has a molecular weight of 216.37 g/mol, XLogP of 3.92, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for isothiocyanic acid;methylcyclohexane is sourced from PubChem (CID 87092956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).