6-isothiocyanatohept-1-ene

C8H13NS — CID 130899219

IUPAC6-isothiocyanatohept-1-ene
SMILESC=CCCCC(C)N=C=S
InChIInChI=1S/C8H13NS/c1-3-4-5-6-8(2)9-7-10/h3,8H,1,4-6H2,2H3
InChIKeyUSPYDQJCBOQVOJ-UHFFFAOYSA-N
MW155.27 g/mol
LogP2.83
Rot. Bonds5

About 6-isothiocyanatohept-1-ene

6-isothiocyanatohept-1-ene (PubChem CID 130899219) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is 6-isothiocyanatohept-1-ene.

Molecular Properties

Compound Name6-isothiocyanatohept-1-ene
PubChem CID130899219
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC Name6-isothiocyanatohept-1-ene
SMILESC=CCCCC(C)N=C=S
InChIInChI=1S/C8H13NS/c1-3-4-5-6-8(2)9-7-10/h3,8H,1,4-6H2,2H3
InChIKeyUSPYDQJCBOQVOJ-UHFFFAOYSA-N
XLogP2.83
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.27
LogP ≤ 52.83
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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Related Compounds

5-Hexenyl isothiocyanate
CID 184852
7-Isothiocyanatohept-1-ene
CID 11571834
4-Isothiocyanatooct-1-ene
CID 90033079
N-hept-6-en-3-ylmethanimine
CID 91148336
N-hept-1-en-3-ylmethanimine
CID 91437771
4-Isothiocyanatopent-1-ene
CID 116041038
N-hept-1-en-4-ylmethanimine
CID 124182016
8-Isothiocyanatooct-1-ene
CID 139797538
(E)-5-isothiocyanatooct-3-ene
CID 13223743
5-Isothiocyanatooct-3-ene
CID 71412440
4-Isothiocyanatohex-1-ene
CID 131115247

Frequently Asked Questions

What is the IUPAC name of 6-isothiocyanatohept-1-ene?
The IUPAC name of 6-isothiocyanatohept-1-ene (CID 130899219) is 6-isothiocyanatohept-1-ene.
What is the SMILES notation for 6-isothiocyanatohept-1-ene?
The canonical SMILES for 6-isothiocyanatohept-1-ene is C=CCCCC(C)N=C=S.
What is the InChIKey of 6-isothiocyanatohept-1-ene?
The InChIKey is USPYDQJCBOQVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NS/c1-3-4-5-6-8(2)9-7-10/h3,8H,1,4-6H2,2H3.
What are the key properties of 6-isothiocyanatohept-1-ene?
6-isothiocyanatohept-1-ene has a molecular weight of 155.27 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isothiocyanatohept-1-ene is sourced from PubChem (CID 130899219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).