ethylsulfonylcarbamodithioic acid

C3H7NO2S3 — CID 12918451

IUPACethylsulfonylcarbamodithioic acid
SMILESCCS(=O)(=O)NC(=S)S
InChIInChI=1S/C3H7NO2S3/c1-2-9(5,6)4-3(7)8/h2H2,1H3,(H2,4,7,8)
InChIKeyJGUZYOGNOJLWDJ-UHFFFAOYSA-N
MW185.29 g/mol
LogP0.14
Rot. Bonds2

About ethylsulfonylcarbamodithioic acid

ethylsulfonylcarbamodithioic acid (PubChem CID 12918451) has the molecular formula C3H7NO2S3 and a molecular weight of 185.29 g/mol. Its IUPAC name is ethylsulfonylcarbamodithioic acid.

Molecular Properties

Compound Nameethylsulfonylcarbamodithioic acid
PubChem CID12918451
Molecular FormulaC3H7NO2S3
Molecular Weight185.29 g/mol
Exact Mass184.96
IUPAC Nameethylsulfonylcarbamodithioic acid
SMILESCCS(=O)(=O)NC(=S)S
InChIInChI=1S/C3H7NO2S3/c1-2-9(5,6)4-3(7)8/h2H2,1H3,(H2,4,7,8)
InChIKeyJGUZYOGNOJLWDJ-UHFFFAOYSA-N
XLogP0.14
TPSA46.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.29
LogP ≤ 50.14
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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Frequently Asked Questions

What is the IUPAC name of ethylsulfonylcarbamodithioic acid?
The IUPAC name of ethylsulfonylcarbamodithioic acid (CID 12918451) is ethylsulfonylcarbamodithioic acid.
What is the SMILES notation for ethylsulfonylcarbamodithioic acid?
The canonical SMILES for ethylsulfonylcarbamodithioic acid is CCS(=O)(=O)NC(=S)S.
What is the InChIKey of ethylsulfonylcarbamodithioic acid?
The InChIKey is JGUZYOGNOJLWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NO2S3/c1-2-9(5,6)4-3(7)8/h2H2,1H3,(H2,4,7,8).
What are the key properties of ethylsulfonylcarbamodithioic acid?
ethylsulfonylcarbamodithioic acid has a molecular weight of 185.29 g/mol, XLogP of 0.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethylsulfonylcarbamodithioic acid is sourced from PubChem (CID 12918451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).