2-(dithiocarboxyamino)ethanesulfonic acid

C3H7NO3S3 — CID 3037748

IUPAC2-(dithiocarboxyamino)ethanesulfonic acid
SMILESO=S(=O)(O)CCNC(=S)S
InChIInChI=1S/C3H7NO3S3/c5-10(6,7)2-1-4-3(8)9/h1-2H2,(H2,4,8,9)(H,5,6,7)
InChIKeyZKYZGNGMJQNJTJ-UHFFFAOYSA-N
MW201.29 g/mol
LogP-0.32
Rot. Bonds3

About 2-(dithiocarboxyamino)ethanesulfonic acid

2-(dithiocarboxyamino)ethanesulfonic acid (PubChem CID 3037748) has the molecular formula C3H7NO3S3 and a molecular weight of 201.29 g/mol. Its IUPAC name is 2-(dithiocarboxyamino)ethanesulfonic acid.

Molecular Properties

Compound Name2-(dithiocarboxyamino)ethanesulfonic acid
PubChem CID3037748
Molecular FormulaC3H7NO3S3
Molecular Weight201.29 g/mol
Exact Mass200.96
IUPAC Name2-(dithiocarboxyamino)ethanesulfonic acid
SMILESO=S(=O)(O)CCNC(=S)S
InChIInChI=1S/C3H7NO3S3/c5-10(6,7)2-1-4-3(8)9/h1-2H2,(H2,4,8,9)(H,5,6,7)
InChIKeyZKYZGNGMJQNJTJ-UHFFFAOYSA-N
XLogP-0.32
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[[2-sulfanylidene-2-(2-sulfoethylamino)ethanethioyl]amino]ethanesulfonic acid
CID 3003899
sodium;2-(dithiocarboxyamino)ethylcarbamodithioic acid;hydrogen sulfate
CID 172838822
2-(carbamothioylamino)ethanesulfonic acid
CID 18341768
CID 174656943
CID 174656943
potassium N-(2-sulfoethyl)carbamodithioate
CID 158001071
2-(dithiocarboxyamino)ethylcarbamodithioic acid;oxozinc;sulfurothioic O-acid;zinc
CID 174964668
8-(dithiocarboxyamino)octylcarbamodithioic acid
CID 158913905
2-(carboxyamino)ethanesulfonic acid
CID 22476560
magnesium;2-(dithiocarboxyamino)ethylcarbamodithioic acid;hydride
CID 174341714
2-(dithiocarboxyamino)ethylcarbamodithioic acid;phosphoric acid
CID 172780597
2-(dithiocarboxyamino)ethylcarbamodithioic acid;formonitrile
CID 174889042
2-(2-methylpropanoylamino)ethanesulfonic acid
CID 89280118

Frequently Asked Questions

What is the IUPAC name of 2-(dithiocarboxyamino)ethanesulfonic acid?
The IUPAC name of 2-(dithiocarboxyamino)ethanesulfonic acid (CID 3037748) is 2-(dithiocarboxyamino)ethanesulfonic acid.
What is the SMILES notation for 2-(dithiocarboxyamino)ethanesulfonic acid?
The canonical SMILES for 2-(dithiocarboxyamino)ethanesulfonic acid is O=S(=O)(O)CCNC(=S)S.
What is the InChIKey of 2-(dithiocarboxyamino)ethanesulfonic acid?
The InChIKey is ZKYZGNGMJQNJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NO3S3/c5-10(6,7)2-1-4-3(8)9/h1-2H2,(H2,4,8,9)(H,5,6,7).
What are the key properties of 2-(dithiocarboxyamino)ethanesulfonic acid?
2-(dithiocarboxyamino)ethanesulfonic acid has a molecular weight of 201.29 g/mol, XLogP of -0.32, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dithiocarboxyamino)ethanesulfonic acid is sourced from PubChem (CID 3037748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).