Basic information
- CAS
34424-44-7- Standard SMILES
CC/C=C/N=C=S- InChIKey
XDDPFUCCKIMFOG-ONEGZZNKSA-N- Molecular formula
- C5H7NS
- Average molar mass
- 113.18 g/mol
- Monoisotopic mass
- 113.0299204
Overview
(1E)-1-isothiocyanatobut-1-ene has been reported in Erucaria microcarpa with data available.
Names & identifiers
- Preferred name
- Butenylisothiocyanate
- IUPAC
- (E)-1-isothiocyanatobut-1-ene
- English name
- Isothiocyanic acid 3-buten-1-yl ester
- Molecular formula
- C5H7NS
- Molecular weight
- 113.18
Names & synonyms
Butenyl isothiocyanateButenylisothiocyanate34424-44-7(E)-1-isothiocyanatobut-1-eneBylITCRefChem:122143ButenylisothiocyanatButene,1-isothiocyanato- (9CI)Butenylisothiocyanat [German]Isothiocyanic acid, butenyl esterCHEMBL2251722SCHEMBL29474199
Show more names
BUT-2-ENYLISOTHIOCYANATEBUTEN-3-YLISOTHIOCYANATE3-BUTENYL ISOTHIOCYANATE1-BUTENE-4-ISOTHIOCYANATEisocyanicacidbutenylester3-BUTEN-1-YL ISOTHIOCYANATEisothiocyanicacid,butenylester
Database identifiers
- CAS
34424-44-7- PubChem CID
- 6439701
- ChEMBL
CHEMBL2251722
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 44.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 101
Chemistry & industry
Suppliers2 total
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
BOC Sciences[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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