4-Pentenyl isothiocyanate (C6H9NS)

4-Pentenyl isothiocyanate presents a C6 framework, unsaturation (formula C6H9NS, CAS 18060-79-2). ChemicalHelper Reaction can propose ranked disconnections for 4-Pentenyl isothiocyanate from the SMILES C=CCCCN=C=S.

Target: 4-Pentenyl isothiocyanate
CAS: 18060-79-2
Formula: C6H9NS
Approx. MW: 127.21
SMILES: C=CCCCN=C=S
PubChem CID: 87436
Approx. carbons: C6

4-Pentenyl isothiocyanate structure

Properties

IUPAC name: 5-isothiocyanatopent-1-ene
Common names: 4-Pentenyl isothiocyanate; 18060-79-2; 5-isothiocyanatopent-1-ene; 1-Pentene, 5-isothiocyanato-; 5-Isothiocyanato-1-pentene; 5-isothiocyano-1-pentene; UNII-HL8X1CRR9B; HL8X1CRR9B; FEMA NO. 4427; DBISBKDNOKIADM-UHFFFAOYSA-
Molecular weight: 127.21
Exact mass: 127.05
InChIKey: DBISBKDNOKIADM-UHFFFAOYSA-N
Boiling point: 182.00 to 183.00 °C. @ 760.00 mm Hg
Density: 0.970-0.976 (20 °C)

View on PubChem

4-Pentenyl isothiocyanate 1H / 13C NMR spectrum →

FAQ

What is the chemical formula of 4-Pentenyl isothiocyanate?

4-Pentenyl isothiocyanate has molecular formula C6H9NS. Molecular weight about 127.21 g·mol⁻¹.

What is the CAS number of 4-Pentenyl isothiocyanate?

The CAS Registry Number for 4-Pentenyl isothiocyanate is 18060-79-2.

Run AI retrosynthesis for 4-Pentenyl isothiocyanate Target catalog AI tools overview

Start from this SMILES and explore AI retrosynthesis routes for C6H9NS.

References & tools

ChemicalHelper Reaction — AI retrosynthesis with optional library evidence.
PubChem — compound identifiers and structure depictions (NIH/NCBI).
Related: AiZynthFinder / synthesis planning literature for computer-aided retrosynthesis.