(2-sulfanylacetyl)sulfamic acid

C2H5NO4S2 — CID 164896299

IUPAC(2-sulfanylacetyl)sulfamic acid
SMILESO=C(CS)NS(=O)(=O)O
InChIInChI=1S/C2H5NO4S2/c4-2(1-8)3-9(5,6)7/h8H,1H2,(H,3,4)(H,5,6,7)
InChIKeyMYMZQOJUEBOCSK-UHFFFAOYSA-N
MW171.20 g/mol
LogP-1.16
Rot. Bonds2

About (2-sulfanylacetyl)sulfamic acid

(2-sulfanylacetyl)sulfamic acid (PubChem CID 164896299) has the molecular formula C2H5NO4S2 and a molecular weight of 171.20 g/mol. Its IUPAC name is (2-sulfanylacetyl)sulfamic acid.

Molecular Properties

Compound Name(2-sulfanylacetyl)sulfamic acid
PubChem CID164896299
Molecular FormulaC2H5NO4S2
Molecular Weight171.20 g/mol
Exact Mass170.97
IUPAC Name(2-sulfanylacetyl)sulfamic acid
SMILESO=C(CS)NS(=O)(=O)O
InChIInChI=1S/C2H5NO4S2/c4-2(1-8)3-9(5,6)7/h8H,1H2,(H,3,4)(H,5,6,7)
InChIKeyMYMZQOJUEBOCSK-UHFFFAOYSA-N
XLogP-1.16
TPSA83.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-1.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

nonadecakis(N,N-diethylethanamine);tetrakis(3-oxobutanoylsulfamic acid)
CID 173419064
carbonofluoridoylsulfamic acid
CID 176893814
2-sulfanyl-N-[[(2-sulfanylacetyl)amino]methyl]acetamide
CID 22942530
2-sulfanylacetic acid;sulfurothioic O-acid
CID 118364595
azane;2-sulfanylacetic acid;sulfooxy hydrogen sulfate
CID 174592442
N-(2-hydroxyethyl)-2-sulfanylacetamide
CID 14480079
N-[3-(methanesulfonamido)propyl]-2-sulfanylacetamide
CID 106340083
(2S)-3-sulfanyl-2-(sulfoamino)propanethioic S-acid
CID 172790448
2,3,4-trioxo-4-(sulfoamino)butanoic acid
CID 154703002
N-[ethyl(dihydroxy)-λ4-sulfanyl]propanamide
CID 154657226
1,2,2-trifluoroethenylsulfamic acid
CID 147457738
sodium;hydride;(2,2,2-trifluoroacetyl)sulfamic acid
CID 173392621

Frequently Asked Questions

What is the IUPAC name of (2-sulfanylacetyl)sulfamic acid?
The IUPAC name of (2-sulfanylacetyl)sulfamic acid (CID 164896299) is (2-sulfanylacetyl)sulfamic acid.
What is the SMILES notation for (2-sulfanylacetyl)sulfamic acid?
The canonical SMILES for (2-sulfanylacetyl)sulfamic acid is O=C(CS)NS(=O)(=O)O.
What is the InChIKey of (2-sulfanylacetyl)sulfamic acid?
The InChIKey is MYMZQOJUEBOCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H5NO4S2/c4-2(1-8)3-9(5,6)7/h8H,1H2,(H,3,4)(H,5,6,7).
What are the key properties of (2-sulfanylacetyl)sulfamic acid?
(2-sulfanylacetyl)sulfamic acid has a molecular weight of 171.20 g/mol, XLogP of -1.16, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-sulfanylacetyl)sulfamic acid is sourced from PubChem (CID 164896299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).