1,4-diisothiocyanatocyclohexene

C8H8N2S2 — CID 123366778

IUPAC1,4-diisothiocyanatocyclohexene
SMILESS=C=NC1=CCC(N=C=S)CC1
InChIInChI=1S/C8H8N2S2/c11-5-9-7-1-2-8(4-3-7)10-6-12/h1,8H,2-4H2
InChIKeyGDEWZBJLYRSSCE-UHFFFAOYSA-N
MW196.30 g/mol
LogP2.63
Rot. Bonds2

About 1,4-diisothiocyanatocyclohexene

1,4-diisothiocyanatocyclohexene (PubChem CID 123366778) has the molecular formula C8H8N2S2 and a molecular weight of 196.30 g/mol. Its IUPAC name is 1,4-diisothiocyanatocyclohexene.

Molecular Properties

Compound Name1,4-diisothiocyanatocyclohexene
PubChem CID123366778
Molecular FormulaC8H8N2S2
Molecular Weight196.30 g/mol
Exact Mass196.01
IUPAC Name1,4-diisothiocyanatocyclohexene
SMILESS=C=NC1=CCC(N=C=S)CC1
InChIInChI=1S/C8H8N2S2/c11-5-9-7-1-2-8(4-3-7)10-6-12/h1,8H,2-4H2
InChIKeyGDEWZBJLYRSSCE-UHFFFAOYSA-N
XLogP2.63
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.30
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-diisothiocyanatocyclohexene?
The IUPAC name of 1,4-diisothiocyanatocyclohexene (CID 123366778) is 1,4-diisothiocyanatocyclohexene.
What is the SMILES notation for 1,4-diisothiocyanatocyclohexene?
The canonical SMILES for 1,4-diisothiocyanatocyclohexene is S=C=NC1=CCC(N=C=S)CC1.
What is the InChIKey of 1,4-diisothiocyanatocyclohexene?
The InChIKey is GDEWZBJLYRSSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2S2/c11-5-9-7-1-2-8(4-3-7)10-6-12/h1,8H,2-4H2.
What are the key properties of 1,4-diisothiocyanatocyclohexene?
1,4-diisothiocyanatocyclohexene has a molecular weight of 196.30 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diisothiocyanatocyclohexene is sourced from PubChem (CID 123366778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).