(3,4-dichlorophenyl)sulfonylcarbamodithioic acid

C7H5Cl2NO2S3 — CID 20570287

IUPAC(3,4-dichlorophenyl)sulfonylcarbamodithioic acid
SMILESO=S(=O)(NC(=S)S)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C7H5Cl2NO2S3/c8-5-2-1-4(3-6(5)9)15(11,12)10-7(13)14/h1-3H,(H2,10,13,14)
InChIKeyCKKSERNJXGUCAR-UHFFFAOYSA-N
MW302.23 g/mol
LogP2.49
Rot. Bonds2

About (3,4-dichlorophenyl)sulfonylcarbamodithioic acid

(3,4-dichlorophenyl)sulfonylcarbamodithioic acid (PubChem CID 20570287) has the molecular formula C7H5Cl2NO2S3 and a molecular weight of 302.23 g/mol. Its IUPAC name is (3,4-dichlorophenyl)sulfonylcarbamodithioic acid.

Molecular Properties

Compound Name(3,4-dichlorophenyl)sulfonylcarbamodithioic acid
PubChem CID20570287
Molecular FormulaC7H5Cl2NO2S3
Molecular Weight302.23 g/mol
Exact Mass300.89
IUPAC Name(3,4-dichlorophenyl)sulfonylcarbamodithioic acid
SMILESO=S(=O)(NC(=S)S)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C7H5Cl2NO2S3/c8-5-2-1-4(3-6(5)9)15(11,12)10-7(13)14/h1-3H,(H2,10,13,14)
InChIKeyCKKSERNJXGUCAR-UHFFFAOYSA-N
XLogP2.49
TPSA46.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.23
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-dichlorobenzenesulfonohydrazide
CID 2735965
3,4-dichloro-N-(2,4,5-trichlorophenyl)benzenesulfonamide
CID 4693261
N-(2-aminoethyl)-3,4-dichlorobenzenesulfonamide;hydrochloride
CID 119960311
3,4-dichloro-N'-(4-methylphenyl)sulfonylbenzenesulfonohydrazide
CID 8500653
(2R)-2-[(3,4-dichlorophenyl)sulfonylamino]propanoate
CID 2451311
3,4-dichloro-N-(1-hydroxypropan-2-yl)benzenesulfonamide
CID 43502121
3,4-dichloro-N-(2-fluoroethyl)benzenesulfonamide
CID 87814655
2-[(3,4-dichlorophenyl)sulfonylamino]cyclopentane-1-carbothioamide
CID 62957301
1-(5-bromo-1,3-thiazol-2-yl)-3-(3,4-dichlorophenyl)sulfonylurea
CID 24752362
1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]thiourea
CID 19678641
3,4-dichloro-N-(1-hydroxy-3-methylbutan-2-yl)benzenesulfonamide
CID 21078673
3-[(3,4-dichlorophenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid
CID 65265968

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)sulfonylcarbamodithioic acid?
The IUPAC name of (3,4-dichlorophenyl)sulfonylcarbamodithioic acid (CID 20570287) is (3,4-dichlorophenyl)sulfonylcarbamodithioic acid.
What is the SMILES notation for (3,4-dichlorophenyl)sulfonylcarbamodithioic acid?
The canonical SMILES for (3,4-dichlorophenyl)sulfonylcarbamodithioic acid is O=S(=O)(NC(=S)S)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3,4-dichlorophenyl)sulfonylcarbamodithioic acid?
The InChIKey is CKKSERNJXGUCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Cl2NO2S3/c8-5-2-1-4(3-6(5)9)15(11,12)10-7(13)14/h1-3H,(H2,10,13,14).
What are the key properties of (3,4-dichlorophenyl)sulfonylcarbamodithioic acid?
(3,4-dichlorophenyl)sulfonylcarbamodithioic acid has a molecular weight of 302.23 g/mol, XLogP of 2.49, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)sulfonylcarbamodithioic acid is sourced from PubChem (CID 20570287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).