isothiocyanic acid;methylcyclohexane

C8H15NS — CID 87440349

IUPACisothiocyanic acid;methylcyclohexane
SMILESCC1CCCCC1.N=C=S
InChIInChI=1S/C7H14.CHNS/c1-7-5-3-2-4-6-7;2-1-3/h7H,2-6H2,1H3;2H
InChIKeyINGVERHPSUSJCN-UHFFFAOYSA-N
MW157.28 g/mol
LogP3.25
Rot. Bonds

About isothiocyanic acid;methylcyclohexane

isothiocyanic acid;methylcyclohexane (PubChem CID 87440349) has the molecular formula C8H15NS and a molecular weight of 157.28 g/mol. Its IUPAC name is isothiocyanic acid;methylcyclohexane.

Molecular Properties

Compound Nameisothiocyanic acid;methylcyclohexane
PubChem CID87440349
Molecular FormulaC8H15NS
Molecular Weight157.28 g/mol
Exact Mass157.09
IUPAC Nameisothiocyanic acid;methylcyclohexane
SMILESCC1CCCCC1.N=C=S
InChIInChI=1S/C7H14.CHNS/c1-7-5-3-2-4-6-7;2-1-3/h7H,2-6H2,1H3;2H
InChIKeyINGVERHPSUSJCN-UHFFFAOYSA-N
XLogP3.25
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.28
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of isothiocyanic acid;methylcyclohexane?
The IUPAC name of isothiocyanic acid;methylcyclohexane (CID 87440349) 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.
What is the InChIKey of isothiocyanic acid;methylcyclohexane?
The InChIKey is INGVERHPSUSJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14.CHNS/c1-7-5-3-2-4-6-7;2-1-3/h7H,2-6H2,1H3;2H.
What are the key properties of isothiocyanic acid;methylcyclohexane?
isothiocyanic acid;methylcyclohexane has a molecular weight of 157.28 g/mol, XLogP of 3.25, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for isothiocyanic acid;methylcyclohexane is sourced from PubChem (CID 87440349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).