1-ethyl-3-(isothiocyanatomethyl)cyclohexene

C10H15NS — CID 18621691

IUPAC1-ethyl-3-(isothiocyanatomethyl)cyclohexene
SMILESCCC1=CC(CN=C=S)CCC1
InChIInChI=1S/C10H15NS/c1-2-9-4-3-5-10(6-9)7-11-8-12/h6,10H,2-5,7H2,1H3
InChIKeyISXBATHOYLSDOT-UHFFFAOYSA-N
MW181.30 g/mol
LogP3.23
Rot. Bonds3

About 1-ethyl-3-(isothiocyanatomethyl)cyclohexene

1-ethyl-3-(isothiocyanatomethyl)cyclohexene (PubChem CID 18621691) has the molecular formula C10H15NS and a molecular weight of 181.30 g/mol. Its IUPAC name is 1-ethyl-3-(isothiocyanatomethyl)cyclohexene.

Molecular Properties

Compound Name1-ethyl-3-(isothiocyanatomethyl)cyclohexene
PubChem CID18621691
Molecular FormulaC10H15NS
Molecular Weight181.30 g/mol
Exact Mass181.09
IUPAC Name1-ethyl-3-(isothiocyanatomethyl)cyclohexene
SMILESCCC1=CC(CN=C=S)CCC1
InChIInChI=1S/C10H15NS/c1-2-9-4-3-5-10(6-9)7-11-8-12/h6,10H,2-5,7H2,1H3
InChIKeyISXBATHOYLSDOT-UHFFFAOYSA-N
XLogP3.23
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.30
LogP ≤ 53.23
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 1-ethyl-3-(isothiocyanatomethyl)cyclohexene?
The IUPAC name of 1-ethyl-3-(isothiocyanatomethyl)cyclohexene (CID 18621691) is 1-ethyl-3-(isothiocyanatomethyl)cyclohexene.
What is the SMILES notation for 1-ethyl-3-(isothiocyanatomethyl)cyclohexene?
The canonical SMILES for 1-ethyl-3-(isothiocyanatomethyl)cyclohexene is CCC1=CC(CN=C=S)CCC1.
What is the InChIKey of 1-ethyl-3-(isothiocyanatomethyl)cyclohexene?
The InChIKey is ISXBATHOYLSDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NS/c1-2-9-4-3-5-10(6-9)7-11-8-12/h6,10H,2-5,7H2,1H3.
What are the key properties of 1-ethyl-3-(isothiocyanatomethyl)cyclohexene?
1-ethyl-3-(isothiocyanatomethyl)cyclohexene has a molecular weight of 181.30 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(isothiocyanatomethyl)cyclohexene is sourced from PubChem (CID 18621691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).