C1=CC=C(C=C1)C(=O)N=C=S
CAS: 532-55-8
Name: benzoyl isothiocyanate
SMILES: C1=CC=C(C=C1)C(=O)N=C=S

Molecular Processing

Molecular formula
C8H5NOS
Molecular weight
163.2
Exact mass
163.0092
XLogP
1.93
TPSA
29.43
H-bond donors
0
H-bond acceptors
2
Rotatable bonds
1
Heavy atoms
11
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
Molar refractivity
45.8

Supplementary Information

InChIKey: CPEKAXYCDKETEN-UHFFFAOYSA-N
Synonyms
Benzoyl isothiocyanate532-55-8Benzoylthiocarbimiden-benzoyl isothiocyanateBenzoic acid, anhydride with HNCSBenzoic acid, anhydride with isothiocyanic acidUNII-U8J7Q32B86U8J7Q32B86EINECS 208-540-0NSC 29259NSC-29259DTXSID00201257BENZOYL ISOTHIOCYANATE [MI]ISOTHIOCYANIC ACID, ANHYDRIDE WITH BENZOIC ACIDRefChem:118782DTXCID00123748208-540-0CPEKAXYCDKETEN-UHFFFAOYSA-NBenzoylisothiocyanateIsothiocyanic Acid Benzoyl EsterMFCD00004815benzoylisothiocyanteoxophenylmethanisothiocyanateBenzoylthiocarbimide; NSC 29259;benzoyl isothiocyantebenzoyl isothiocynatebenzoyl-isothiocyanatebenzoylisothio-cyanatebenzoyl iso thiocyanateSCHEMBL8396
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Involved in 899 reactions→

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