2-sulfanylbenzoyl chloride;hydrochloride

C7H6Cl2OS — CID 162321706

IUPAC2-sulfanylbenzoyl chloride;hydrochloride
SMILESCl.O=C(Cl)c1ccccc1S
InChIInChI=1S/C7H5ClOS.ClH/c8-7(9)5-3-1-2-4-6(5)10;/h1-4,10H;1H
InChIKeyPLBDYQCNQPKGSX-UHFFFAOYSA-N
MW209.10 g/mol
LogP2.78
Rot. Bonds1

About 2-sulfanylbenzoyl chloride;hydrochloride

2-sulfanylbenzoyl chloride;hydrochloride (PubChem CID 162321706) has the molecular formula C7H6Cl2OS and a molecular weight of 209.10 g/mol. Its IUPAC name is 2-sulfanylbenzoyl chloride;hydrochloride.

Molecular Properties

Compound Name2-sulfanylbenzoyl chloride;hydrochloride
PubChem CID162321706
Molecular FormulaC7H6Cl2OS
Molecular Weight209.10 g/mol
Exact Mass207.95
IUPAC Name2-sulfanylbenzoyl chloride;hydrochloride
SMILESCl.O=C(Cl)c1ccccc1S
InChIInChI=1S/C7H5ClOS.ClH/c8-7(9)5-3-1-2-4-6(5)10;/h1-4,10H;1H
InChIKeyPLBDYQCNQPKGSX-UHFFFAOYSA-N
XLogP2.78
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.10
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

benzene-1,2-dicarbonyl chloride;thiohypochlorous acid
CID 172771249
2-hydroxy-3-sulfanylbenzoyl chloride
CID 141300950
2-sulfanylbenzoic acid
CID 5443
2-methylbenzoyl chloride;dihydrochloride
CID 141083599
2-fluorobenzoyl chloride;hydrochloride
CID 172728813
2-nitro-3-sulfanylbenzoyl chloride;zinc
CID 174848151
CID 88581432
CID 88581432
2-fluorobenzoyl chloride
CID 9808
fluoro 2-sulfanylbenzoate
CID 143951805
benzenethiol;2-sulfanylbenzenecarbothioic S-acid
CID 87477065
S-methyl 2-sulfanylbenzenecarbothioate
CID 87476324
methyl 2-sulfanylbenzoate;sulfuryl dichloride
CID 87177187

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylbenzoyl chloride;hydrochloride?
The IUPAC name of 2-sulfanylbenzoyl chloride;hydrochloride (CID 162321706) is 2-sulfanylbenzoyl chloride;hydrochloride.
What is the SMILES notation for 2-sulfanylbenzoyl chloride;hydrochloride?
The canonical SMILES for 2-sulfanylbenzoyl chloride;hydrochloride is Cl.O=C(Cl)c1ccccc1S.
What is the InChIKey of 2-sulfanylbenzoyl chloride;hydrochloride?
The InChIKey is PLBDYQCNQPKGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClOS.ClH/c8-7(9)5-3-1-2-4-6(5)10;/h1-4,10H;1H.
What are the key properties of 2-sulfanylbenzoyl chloride;hydrochloride?
2-sulfanylbenzoyl chloride;hydrochloride has a molecular weight of 209.10 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylbenzoyl chloride;hydrochloride is sourced from PubChem (CID 162321706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).