4-isothiocyanatobenzoyl chloride

C8H4ClNOS — CID 637654

IUPAC4-isothiocyanatobenzoyl chloride
SMILESO=C(Cl)c1ccc(N=C=S)cc1
InChIInChI=1S/C8H4ClNOS/c9-8(11)6-1-3-7(4-2-6)10-5-12/h1-4H
InChIKeyWPRKKGAKYQGUBI-UHFFFAOYSA-N
MW197.65 g/mol
LogP2.80
Rot. Bonds2

About 4-isothiocyanatobenzoyl chloride

4-isothiocyanatobenzoyl chloride (PubChem CID 637654) has the molecular formula C8H4ClNOS and a molecular weight of 197.65 g/mol. Its IUPAC name is 4-isothiocyanatobenzoyl chloride.

Molecular Properties

Compound Name4-isothiocyanatobenzoyl chloride
PubChem CID637654
Molecular FormulaC8H4ClNOS
Molecular Weight197.65 g/mol
Exact Mass196.97
IUPAC Name4-isothiocyanatobenzoyl chloride
SMILESO=C(Cl)c1ccc(N=C=S)cc1
InChIInChI=1S/C8H4ClNOS/c9-8(11)6-1-3-7(4-2-6)10-5-12/h1-4H
InChIKeyWPRKKGAKYQGUBI-UHFFFAOYSA-N
XLogP2.80
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.65
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'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 4-isothiocyanatobenzoyl chloride?
The IUPAC name of 4-isothiocyanatobenzoyl chloride (CID 637654) is 4-isothiocyanatobenzoyl chloride.
What is the SMILES notation for 4-isothiocyanatobenzoyl chloride?
The canonical SMILES for 4-isothiocyanatobenzoyl chloride is O=C(Cl)c1ccc(N=C=S)cc1.
What is the InChIKey of 4-isothiocyanatobenzoyl chloride?
The InChIKey is WPRKKGAKYQGUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClNOS/c9-8(11)6-1-3-7(4-2-6)10-5-12/h1-4H.
What are the key properties of 4-isothiocyanatobenzoyl chloride?
4-isothiocyanatobenzoyl chloride has a molecular weight of 197.65 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isothiocyanatobenzoyl chloride is sourced from PubChem (CID 637654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).