3-chlorobenzoyl isothiocyanate

C8H4ClNOS — CID 2757399

IUPAC3-chlorobenzoyl isothiocyanate
SMILESO=C(N=C=S)c1cccc(Cl)c1
InChIInChI=1S/C8H4ClNOS/c9-7-3-1-2-6(4-7)8(11)10-5-12/h1-4H
InChIKeyZUISLKTWVWIULT-UHFFFAOYSA-N
MW197.65 g/mol
LogP2.58
Rot. Bonds1

About 3-chlorobenzoyl isothiocyanate

3-chlorobenzoyl isothiocyanate (PubChem CID 2757399) has the molecular formula C8H4ClNOS and a molecular weight of 197.65 g/mol. Its IUPAC name is 3-chlorobenzoyl isothiocyanate.

Molecular Properties

Compound Name3-chlorobenzoyl isothiocyanate
PubChem CID2757399
Molecular FormulaC8H4ClNOS
Molecular Weight197.65 g/mol
Exact Mass196.97
IUPAC Name3-chlorobenzoyl isothiocyanate
SMILESO=C(N=C=S)c1cccc(Cl)c1
InChIInChI=1S/C8H4ClNOS/c9-7-3-1-2-6(4-7)8(11)10-5-12/h1-4H
InChIKeyZUISLKTWVWIULT-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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Frequently Asked Questions

What is the IUPAC name of 3-chlorobenzoyl isothiocyanate?
The IUPAC name of 3-chlorobenzoyl isothiocyanate (CID 2757399) is 3-chlorobenzoyl isothiocyanate.
What is the SMILES notation for 3-chlorobenzoyl isothiocyanate?
The canonical SMILES for 3-chlorobenzoyl isothiocyanate is O=C(N=C=S)c1cccc(Cl)c1.
What is the InChIKey of 3-chlorobenzoyl isothiocyanate?
The InChIKey is ZUISLKTWVWIULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClNOS/c9-7-3-1-2-6(4-7)8(11)10-5-12/h1-4H.
What are the key properties of 3-chlorobenzoyl isothiocyanate?
3-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 3-chlorobenzoyl isothiocyanate is sourced from PubChem (CID 2757399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).