4-Octyl-1-benzenecarbonyl isothiocyanate

HCID 21890973
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Basic information

Standard SMILES
CCCCCCCCc1ccc(C(=O)N=C=S)cc1
InChIKey
PWQVWPZTTGUCSP-UHFFFAOYSA-N
Molecular formula
C16H21NOS
Average molar mass
275.4 g/mol

Names & identifiers

Preferred name
4-Octyl-1-benzenecarbonyl isothiocyanate
IUPAC
4-octylbenzoyl isothiocyanate

Names & synonyms

SCHEMBL5824641PWQVWPZTTGUCSP-UHFFFAOYSA-N4-octyl-1-benzenecarbonyl isothiocyanate

Database identifiers

PubChem CID
21890973

Properties

Computed structural properties

XLogP
7.3
Topological polar surface area
61.5 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
8
Heavy atoms
19

Related reactions

4 records
New reaction record

Compound notes

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