2-isothiocyanatopent-1-ene

C6H9NS — CID 13429044

IUPAC2-isothiocyanatopent-1-ene
SMILESC=C(CCC)N=C=S
InChIInChI=1S/C6H9NS/c1-3-4-6(2)7-5-8/h2-4H2,1H3
InChIKeyOQSXMJXIAKANEJ-UHFFFAOYSA-N
MW127.21 g/mol
LogP2.40
Rot. Bonds3

About 2-isothiocyanatopent-1-ene

2-isothiocyanatopent-1-ene (PubChem CID 13429044) has the molecular formula C6H9NS and a molecular weight of 127.21 g/mol. Its IUPAC name is 2-isothiocyanatopent-1-ene.

Molecular Properties

Compound Name2-isothiocyanatopent-1-ene
PubChem CID13429044
Molecular FormulaC6H9NS
Molecular Weight127.21 g/mol
Exact Mass127.05
IUPAC Name2-isothiocyanatopent-1-ene
SMILESC=C(CCC)N=C=S
InChIInChI=1S/C6H9NS/c1-3-4-6(2)7-5-8/h2-4H2,1H3
InChIKeyOQSXMJXIAKANEJ-UHFFFAOYSA-N
XLogP2.40
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.21
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-isothiocyanatopent-1-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Isothiocyanato-4-methylpent-1-ene
CID 123940065
(Z)-4-isothiocyanatooct-4-ene
CID 12699797
(E)-4-isothiocyanatooct-4-ene
CID 12699798
2-Isothiocyanatooct-1-ene
CID 13223746
2-Isothiocyanato-3-methylbut-1-ene
CID 71338168
4-Isothiocyanatooct-4-ene
CID 71403294

Frequently Asked Questions

What is the IUPAC name of 2-isothiocyanatopent-1-ene?
The IUPAC name of 2-isothiocyanatopent-1-ene (CID 13429044) is 2-isothiocyanatopent-1-ene.
What is the SMILES notation for 2-isothiocyanatopent-1-ene?
The canonical SMILES for 2-isothiocyanatopent-1-ene is C=C(CCC)N=C=S.
What is the InChIKey of 2-isothiocyanatopent-1-ene?
The InChIKey is OQSXMJXIAKANEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NS/c1-3-4-6(2)7-5-8/h2-4H2,1H3.
What are the key properties of 2-isothiocyanatopent-1-ene?
2-isothiocyanatopent-1-ene has a molecular weight of 127.21 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isothiocyanatopent-1-ene is sourced from PubChem (CID 13429044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).