3-isothiocyanato-4-methylcyclohexene

C8H11NS — CID 87741887

IUPAC3-isothiocyanato-4-methylcyclohexene
SMILESCC1CCC=CC1N=C=S
InChIInChI=1S/C8H11NS/c1-7-4-2-3-5-8(7)9-6-10/h3,5,7-8H,2,4H2,1H3
InChIKeyUHIUTRRDAJYVMS-UHFFFAOYSA-N
MW153.25 g/mol
LogP2.44
Rot. Bonds1

About 3-isothiocyanato-4-methylcyclohexene

3-isothiocyanato-4-methylcyclohexene (PubChem CID 87741887) has the molecular formula C8H11NS and a molecular weight of 153.25 g/mol. Its IUPAC name is 3-isothiocyanato-4-methylcyclohexene.

Molecular Properties

Compound Name3-isothiocyanato-4-methylcyclohexene
PubChem CID87741887
Molecular FormulaC8H11NS
Molecular Weight153.25 g/mol
Exact Mass153.06
IUPAC Name3-isothiocyanato-4-methylcyclohexene
SMILESCC1CCC=CC1N=C=S
InChIInChI=1S/C8H11NS/c1-7-4-2-3-5-8(7)9-6-10/h3,5,7-8H,2,4H2,1H3
InChIKeyUHIUTRRDAJYVMS-UHFFFAOYSA-N
XLogP2.44
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.25
LogP ≤ 52.44
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-isothiocyanato-4-methylcyclohexene?
The IUPAC name of 3-isothiocyanato-4-methylcyclohexene (CID 87741887) is 3-isothiocyanato-4-methylcyclohexene.
What is the SMILES notation for 3-isothiocyanato-4-methylcyclohexene?
The canonical SMILES for 3-isothiocyanato-4-methylcyclohexene is CC1CCC=CC1N=C=S.
What is the InChIKey of 3-isothiocyanato-4-methylcyclohexene?
The InChIKey is UHIUTRRDAJYVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NS/c1-7-4-2-3-5-8(7)9-6-10/h3,5,7-8H,2,4H2,1H3.
What are the key properties of 3-isothiocyanato-4-methylcyclohexene?
3-isothiocyanato-4-methylcyclohexene has a molecular weight of 153.25 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isothiocyanato-4-methylcyclohexene is sourced from PubChem (CID 87741887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).