3-(2-isothiocyanatoethyl)cyclohexene

C9H13NS — CID 150378742

IUPAC3-(2-isothiocyanatoethyl)cyclohexene
SMILESS=C=NCCC1C=CCCC1
InChIInChI=1S/C9H13NS/c11-8-10-7-6-9-4-2-1-3-5-9/h2,4,9H,1,3,5-7H2
InChIKeyGZGMWEYCRNYOHM-UHFFFAOYSA-N
MW167.28 g/mol
LogP2.84
Rot. Bonds3

About 3-(2-isothiocyanatoethyl)cyclohexene

3-(2-isothiocyanatoethyl)cyclohexene (PubChem CID 150378742) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is 3-(2-isothiocyanatoethyl)cyclohexene.

Molecular Properties

Compound Name3-(2-isothiocyanatoethyl)cyclohexene
PubChem CID150378742
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC Name3-(2-isothiocyanatoethyl)cyclohexene
SMILESS=C=NCCC1C=CCCC1
InChIInChI=1S/C9H13NS/c11-8-10-7-6-9-4-2-1-3-5-9/h2,4,9H,1,3,5-7H2
InChIKeyGZGMWEYCRNYOHM-UHFFFAOYSA-N
XLogP2.84
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 52.84
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-(2-isothiocyanatoethyl)cyclohexene?
The IUPAC name of 3-(2-isothiocyanatoethyl)cyclohexene (CID 150378742) is 3-(2-isothiocyanatoethyl)cyclohexene.
What is the SMILES notation for 3-(2-isothiocyanatoethyl)cyclohexene?
The canonical SMILES for 3-(2-isothiocyanatoethyl)cyclohexene is S=C=NCCC1C=CCCC1.
What is the InChIKey of 3-(2-isothiocyanatoethyl)cyclohexene?
The InChIKey is GZGMWEYCRNYOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS/c11-8-10-7-6-9-4-2-1-3-5-9/h2,4,9H,1,3,5-7H2.
What are the key properties of 3-(2-isothiocyanatoethyl)cyclohexene?
3-(2-isothiocyanatoethyl)cyclohexene has a molecular weight of 167.28 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-isothiocyanatoethyl)cyclohexene is sourced from PubChem (CID 150378742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).