2-chlorobenzoyl isothiocyanate

C8H4ClNOS — CID 2757398

IUPAC2-chlorobenzoyl isothiocyanate
SMILESO=C(N=C=S)c1ccccc1Cl
InChIInChI=1S/C8H4ClNOS/c9-7-4-2-1-3-6(7)8(11)10-5-12/h1-4H
InChIKeyXYPZDEZBMUGRRY-UHFFFAOYSA-N
MW197.65 g/mol
LogP2.58
Rot. Bonds1

About 2-chlorobenzoyl isothiocyanate

2-chlorobenzoyl isothiocyanate (PubChem CID 2757398) has the molecular formula C8H4ClNOS and a molecular weight of 197.65 g/mol. Its IUPAC name is 2-chlorobenzoyl isothiocyanate.

Molecular Properties

Compound Name2-chlorobenzoyl isothiocyanate
PubChem CID2757398
Molecular FormulaC8H4ClNOS
Molecular Weight197.65 g/mol
Exact Mass196.97
IUPAC Name2-chlorobenzoyl isothiocyanate
SMILESO=C(N=C=S)c1ccccc1Cl
InChIInChI=1S/C8H4ClNOS/c9-7-4-2-1-3-6(7)8(11)10-5-12/h1-4H
InChIKeyXYPZDEZBMUGRRY-UHFFFAOYSA-N
XLogP2.58
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.65
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2,6-Dichlorobenzamide
CID 16183
2-Chlorobenzamide
CID 69111
3-Chlorobenzamide
CID 69254
4-Chlorobenzamide
CID 12084
2,4-Dichlorobenzamide
CID 75556
Benzoyl isothiocyanate
CID 68284
2-Chloro-N-hydroxybenzamide
CID 587397
4-Chlorobenzoyl isothiocyanate
CID 232162
2-Chloro-6-fluorobenzamide
CID 98564
Benzamide, 2-chloro-N,N-dimethyl-
CID 81012
2-Chloro-N,N-diethylbenzamide
CID 82566
3-Chlorobenzoyl isothiocyanate
CID 2757399

Frequently Asked Questions

What is the IUPAC name of 2-chlorobenzoyl isothiocyanate?
The IUPAC name of 2-chlorobenzoyl isothiocyanate (CID 2757398) is 2-chlorobenzoyl isothiocyanate.
What is the SMILES notation for 2-chlorobenzoyl isothiocyanate?
The canonical SMILES for 2-chlorobenzoyl isothiocyanate is O=C(N=C=S)c1ccccc1Cl.
What is the InChIKey of 2-chlorobenzoyl isothiocyanate?
The InChIKey is XYPZDEZBMUGRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClNOS/c9-7-4-2-1-3-6(7)8(11)10-5-12/h1-4H.
What are the key properties of 2-chlorobenzoyl isothiocyanate?
2-chlorobenzoyl isothiocyanate has a molecular weight of 197.65 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorobenzoyl isothiocyanate is sourced from PubChem (CID 2757398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).