C1=CC=C(C=C1)CC(=O)N=C=S
CAS: 29313-32-4
Name: 2-phenylacetyl isothiocyanate
SMILES: C1=CC=C(C=C1)CC(=O)N=C=S

Molecular Processing

Molecular formula
C9H7NOS
Molecular weight
177.23
Exact mass
177.0248
XLogP
1.86
TPSA
29.43
H-bond donors
0
H-bond acceptors
2
Rotatable bonds
2
Heavy atoms
12
Rings
1
Aromatic rings
1
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
3
Covalent units
1
Fraction Csp3
0.111
Molar refractivity
50.18

Supplementary Information

InChIKey: ZFJOLNZPELDZNC-UHFFFAOYSA-N
Synonyme
phenylacetyl isothiocyanate29313-32-4Benzeneacetyl isothiocyanate2-phenylacetyl isothiocyanatephenyl-acetyl isothiocyanate2-phenylacetyl isothiocynateSCHEMBL3718562-phenyl acetyl isothiocyanate2-phenylethanoyl isothiocyanateDTXSID50498933ZFJOLNZPELDZNC-UHFFFAOYSA-N
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