3-(isothiocyanatomethyl)cyclohexene

C8H11NS — CID 59044978

IUPAC3-(isothiocyanatomethyl)cyclohexene
SMILESS=C=NCC1C=CCCC1
InChIInChI=1S/C8H11NS/c10-7-9-6-8-4-2-1-3-5-8/h2,4,8H,1,3,5-6H2
InChIKeyFJNVQZNKYRLAHN-UHFFFAOYSA-N
MW153.25 g/mol
LogP2.45
Rot. Bonds2

About 3-(isothiocyanatomethyl)cyclohexene

3-(isothiocyanatomethyl)cyclohexene (PubChem CID 59044978) has the molecular formula C8H11NS and a molecular weight of 153.25 g/mol. Its IUPAC name is 3-(isothiocyanatomethyl)cyclohexene.

Molecular Properties

Compound Name3-(isothiocyanatomethyl)cyclohexene
PubChem CID59044978
Molecular FormulaC8H11NS
Molecular Weight153.25 g/mol
Exact Mass153.06
IUPAC Name3-(isothiocyanatomethyl)cyclohexene
SMILESS=C=NCC1C=CCCC1
InChIInChI=1S/C8H11NS/c10-7-9-6-8-4-2-1-3-5-8/h2,4,8H,1,3,5-6H2
InChIKeyFJNVQZNKYRLAHN-UHFFFAOYSA-N
XLogP2.45
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.25
LogP ≤ 52.45
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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Related Compounds

1-Ethyl-3-(isothiocyanatomethyl)cyclohexene
CID 18621691
3-Isothiocyanato-4-methylcyclohexene
CID 87741887
3-(Isothiocyanatomethyl)-1-methylcyclohexene
CID 88007377
1-(2-Isothiocyanatoethyl)cyclohexa-1,3-diene
CID 88265906
8-Isothiocyanato-2,6-dimethyloct-2-ene
CID 119088423
4-(Isothiocyanatomethyl)-3-methylcyclohexene
CID 132195663
4-Isothiocyanato-3-methylcyclohexene
CID 132195739
3-(2-Isothiocyanatoethyl)cyclohexene
CID 150378742
Cyclohex-2-en-1-ylmethyl(methylidyne)azanium
CID 163479436
N-(cyclohex-2-en-1-ylmethyl)methanimine
CID 163609342
4-(Isothiocyanatomethyl)cyclohexene
CID 61949984

Frequently Asked Questions

What is the IUPAC name of 3-(isothiocyanatomethyl)cyclohexene?
The IUPAC name of 3-(isothiocyanatomethyl)cyclohexene (CID 59044978) is 3-(isothiocyanatomethyl)cyclohexene.
What is the SMILES notation for 3-(isothiocyanatomethyl)cyclohexene?
The canonical SMILES for 3-(isothiocyanatomethyl)cyclohexene is S=C=NCC1C=CCCC1.
What is the InChIKey of 3-(isothiocyanatomethyl)cyclohexene?
The InChIKey is FJNVQZNKYRLAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NS/c10-7-9-6-8-4-2-1-3-5-8/h2,4,8H,1,3,5-6H2.
What are the key properties of 3-(isothiocyanatomethyl)cyclohexene?
3-(isothiocyanatomethyl)cyclohexene has a molecular weight of 153.25 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(isothiocyanatomethyl)cyclohexene is sourced from PubChem (CID 59044978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).