Completing data — usually done within a minute
Basic information
- CAS
206761-66-2- Standard SMILES
CCCCC(CC)N=C=S- InChIKey
OGNSNOAHOLNPQC-UHFFFAOYSA-N- Molecular formula
- C8H15NS
- Average molar mass
- 157.28 g/mol
- Monoisotopic mass
- 157.09252048
Names & identifiers
- Preferred name
- 3-Isothiocyanatoheptane
- IUPAC
- 3-isothiocyanatoheptane
Names & synonyms
3-Isothiocyanatoheptane206761-66-23-Heptyl isothiocyanate3-Isothiocyanatoheptane #1-ethylpentyl isothiocyanateSCHEMBL7965831DTXSID401313894
Database identifiers
- CAS
206761-66-2- PubChem CID
- 545269
- DTXSID
DTXSID401313894
Properties
Computed structural propertiesFilling in
- XLogP
- 4.3
- Topological polar surface area
- 44.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 116
Related reactions
2 records
Compound notes
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