7-isothiocyanatohept-1-ene

C8H13NS — CID 11571834

IUPAC7-isothiocyanatohept-1-ene
SMILESC=CCCCCCN=C=S
InChIInChI=1S/C8H13NS/c1-2-3-4-5-6-7-9-8-10/h2H,1,3-7H2
InChIKeyWZXOJFDWZWNRLN-UHFFFAOYSA-N
MW155.27 g/mol
LogP2.84
Rot. Bonds6

About 7-isothiocyanatohept-1-ene

7-isothiocyanatohept-1-ene (PubChem CID 11571834) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is 7-isothiocyanatohept-1-ene.

Molecular Properties

Compound Name7-isothiocyanatohept-1-ene
PubChem CID11571834
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC Name7-isothiocyanatohept-1-ene
SMILESC=CCCCCCN=C=S
InChIInChI=1S/C8H13NS/c1-2-3-4-5-6-7-9-8-10/h2H,1,3-7H2
InChIKeyWZXOJFDWZWNRLN-UHFFFAOYSA-N
XLogP2.84
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.27
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 7-isothiocyanatohept-1-ene?
The IUPAC name of 7-isothiocyanatohept-1-ene (CID 11571834) is 7-isothiocyanatohept-1-ene.
What is the SMILES notation for 7-isothiocyanatohept-1-ene?
The canonical SMILES for 7-isothiocyanatohept-1-ene is C=CCCCCCN=C=S.
What is the InChIKey of 7-isothiocyanatohept-1-ene?
The InChIKey is WZXOJFDWZWNRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NS/c1-2-3-4-5-6-7-9-8-10/h2H,1,3-7H2.
What are the key properties of 7-isothiocyanatohept-1-ene?
7-isothiocyanatohept-1-ene has a molecular weight of 155.27 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-isothiocyanatohept-1-ene is sourced from PubChem (CID 11571834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).