isothiocyanic acid;1,1,3-trimethylcyclohexane

C10H19NS — CID 87950193

IUPACisothiocyanic acid;1,1,3-trimethylcyclohexane
SMILESCC1CCCC(C)(C)C1.N=C=S
InChIInChI=1S/C9H18.CHNS/c1-8-5-4-6-9(2,3)7-8;2-1-3/h8H,4-7H2,1-3H3;2H
InChIKeyBKFLQULRHLLGKK-UHFFFAOYSA-N
MW185.34 g/mol
LogP3.89
Rot. Bonds

About isothiocyanic acid;1,1,3-trimethylcyclohexane

isothiocyanic acid;1,1,3-trimethylcyclohexane (PubChem CID 87950193) has the molecular formula C10H19NS and a molecular weight of 185.34 g/mol. Its IUPAC name is isothiocyanic acid;1,1,3-trimethylcyclohexane.

Molecular Properties

Compound Nameisothiocyanic acid;1,1,3-trimethylcyclohexane
PubChem CID87950193
Molecular FormulaC10H19NS
Molecular Weight185.34 g/mol
Exact Mass185.12
IUPAC Nameisothiocyanic acid;1,1,3-trimethylcyclohexane
SMILESCC1CCCC(C)(C)C1.N=C=S
InChIInChI=1S/C9H18.CHNS/c1-8-5-4-6-9(2,3)7-8;2-1-3/h8H,4-7H2,1-3H3;2H
InChIKeyBKFLQULRHLLGKK-UHFFFAOYSA-N
XLogP3.89
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.34
LogP ≤ 53.89
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;1,1,3-trimethylcyclohexane?
The IUPAC name of isothiocyanic acid;1,1,3-trimethylcyclohexane (CID 87950193) is isothiocyanic acid;1,1,3-trimethylcyclohexane.
What is the SMILES notation for isothiocyanic acid;1,1,3-trimethylcyclohexane?
The canonical SMILES for isothiocyanic acid;1,1,3-trimethylcyclohexane is CC1CCCC(C)(C)C1.N=C=S.
What is the InChIKey of isothiocyanic acid;1,1,3-trimethylcyclohexane?
The InChIKey is BKFLQULRHLLGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18.CHNS/c1-8-5-4-6-9(2,3)7-8;2-1-3/h8H,4-7H2,1-3H3;2H.
What are the key properties of isothiocyanic acid;1,1,3-trimethylcyclohexane?
isothiocyanic acid;1,1,3-trimethylcyclohexane has a molecular weight of 185.34 g/mol, XLogP of 3.89, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for isothiocyanic acid;1,1,3-trimethylcyclohexane is sourced from PubChem (CID 87950193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).