3-chlorobenzo[g][1]benzothiole-2-carbonyl chloride

C13H6Cl2OS — CID 13150046

IUPAC3-chlorobenzo[g][1]benzothiole-2-carbonyl chloride
SMILESO=C(Cl)c1sc2c(ccc3ccccc32)c1Cl
InChIInChI=1S/C13H6Cl2OS/c14-10-9-6-5-7-3-1-2-4-8(7)11(9)17-12(10)13(15)16/h1-6H
InChIKeyGFUICULWRIDNNX-UHFFFAOYSA-N
MW281.16 g/mol
LogP5.09
Rot. Bonds1

About 3-chlorobenzo[g][1]benzothiole-2-carbonyl chloride

3-chlorobenzo[g][1]benzothiole-2-carbonyl chloride (PubChem CID 13150046) has the molecular formula C13H6Cl2OS and a molecular weight of 281.16 g/mol. Its IUPAC name is 3-chlorobenzo[g][1]benzothiole-2-carbonyl chloride.

Molecular Properties

Compound Name3-chlorobenzo[g][1]benzothiole-2-carbonyl chloride
PubChem CID13150046
Molecular FormulaC13H6Cl2OS
Molecular Weight281.16 g/mol
Exact Mass279.95
IUPAC Name3-chlorobenzo[g][1]benzothiole-2-carbonyl chloride
SMILESO=C(Cl)c1sc2c(ccc3ccccc32)c1Cl
InChIInChI=1S/C13H6Cl2OS/c14-10-9-6-5-7-3-1-2-4-8(7)11(9)17-12(10)13(15)16/h1-6H
InChIKeyGFUICULWRIDNNX-UHFFFAOYSA-N
XLogP5.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.16
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chlorobenzo[g][1]benzothiole-2-carbonyl chloride?
The IUPAC name of 3-chlorobenzo[g][1]benzothiole-2-carbonyl chloride (CID 13150046) is 3-chlorobenzo[g][1]benzothiole-2-carbonyl chloride.
What is the SMILES notation for 3-chlorobenzo[g][1]benzothiole-2-carbonyl chloride?
The canonical SMILES for 3-chlorobenzo[g][1]benzothiole-2-carbonyl chloride is O=C(Cl)c1sc2c(ccc3ccccc32)c1Cl.
What is the InChIKey of 3-chlorobenzo[g][1]benzothiole-2-carbonyl chloride?
The InChIKey is GFUICULWRIDNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl2OS/c14-10-9-6-5-7-3-1-2-4-8(7)11(9)17-12(10)13(15)16/h1-6H.
What are the key properties of 3-chlorobenzo[g][1]benzothiole-2-carbonyl chloride?
3-chlorobenzo[g][1]benzothiole-2-carbonyl chloride has a molecular weight of 281.16 g/mol, XLogP of 5.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorobenzo[g][1]benzothiole-2-carbonyl chloride is sourced from PubChem (CID 13150046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).