1-Isothiocyanatocyclohept-1-ene

Name: 1-Isothiocyanatocyclohept-1-ene — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₈H₁₁NS — CID 13223731

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC1-isothiocyanatocycloheptene

SMILESS=C=NC1=CCCCCC1

InChIInChI=1S/C8H11NS/c10-7-9-8-5-3-1-2-4-6-8/h5H,1-4,6H2

InChIKeyJPKOYKIMHIKQRR-UHFFFAOYSA-N

MW153.25 g/mol

LogP2.94

Rot. Bonds1

About 1-Isothiocyanatocyclohept-1-ene

1-Isothiocyanatocyclohept-1-ene (PubChem CID 13223731) has the molecular formula C₈H₁₁NS and a molecular weight of 153.25 g/mol. Its IUPAC name is 1-isothiocyanatocycloheptene.

Molecular Properties

Compound Name	1-Isothiocyanatocyclohept-1-ene
PubChem CID	13223731
Molecular Formula	C₈H₁₁NS
Molecular Weight	153.25 g/mol
Exact Mass	153.06
IUPAC Name	1-isothiocyanatocycloheptene
SMILES	S=C=NC1=CCCCCC1
InChI	InChI=1S/C8H11NS/c10-7-9-8-5-3-1-2-4-6-8/h5H,1-4,6H2
InChIKey	JPKOYKIMHIKQRR-UHFFFAOYSA-N
XLogP	2.94
TPSA	12.36 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds	1
Heavy Atoms	10
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	153.25
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-Isothiocyanatocyclohept-1-ene?

The IUPAC name of 1-Isothiocyanatocyclohept-1-ene (CID 13223731) is 1-isothiocyanatocycloheptene.

What is the SMILES notation for 1-Isothiocyanatocyclohept-1-ene?

The canonical SMILES for 1-Isothiocyanatocyclohept-1-ene is S=C=NC1=CCCCCC1.

What is the InChIKey of 1-Isothiocyanatocyclohept-1-ene?

The InChIKey is JPKOYKIMHIKQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NS/c10-7-9-8-5-3-1-2-4-6-8/h5H,1-4,6H2.

What are the key properties of 1-Isothiocyanatocyclohept-1-ene?

1-Isothiocyanatocyclohept-1-ene has a molecular weight of 153.25 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-Isothiocyanatocyclohept-1-ene is sourced from PubChem (CID 13223731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 13223731 — identifiers, structure, computed properties (public domain)

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