(2S)-3-sulfanyl-2-(sulfoamino)propanethioic S-acid

C3H7NO4S3 — CID 172790448

IUPAC(2S)-3-sulfanyl-2-(sulfoamino)propanethioic S-acid
SMILESO=C(S)[C@H](CS)NS(=O)(=O)O
InChIInChI=1S/C3H7NO4S3/c5-3(10)2(1-9)4-11(6,7)8/h2,4,9H,1H2,(H,5,10)(H,6,7,8)/t2-/m0/s1
InChIKeyPMOJQXHXQBCWJP-REOHCLBHSA-N
MW217.29 g/mol
LogP-0.87
Rot. Bonds4

About (2S)-3-sulfanyl-2-(sulfoamino)propanethioic S-acid

(2S)-3-sulfanyl-2-(sulfoamino)propanethioic S-acid (PubChem CID 172790448) has the molecular formula C3H7NO4S3 and a molecular weight of 217.29 g/mol. Its IUPAC name is (2S)-3-sulfanyl-2-(sulfoamino)propanethioic S-acid.

Molecular Properties

Compound Name(2S)-3-sulfanyl-2-(sulfoamino)propanethioic S-acid
PubChem CID172790448
Molecular FormulaC3H7NO4S3
Molecular Weight217.29 g/mol
Exact Mass216.95
IUPAC Name(2S)-3-sulfanyl-2-(sulfoamino)propanethioic S-acid
SMILESO=C(S)[C@H](CS)NS(=O)(=O)O
InChIInChI=1S/C3H7NO4S3/c5-3(10)2(1-9)4-11(6,7)8/h2,4,9H,1H2,(H,5,10)(H,6,7,8)/t2-/m0/s1
InChIKeyPMOJQXHXQBCWJP-REOHCLBHSA-N
XLogP-0.87
TPSA83.47 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 5-0.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-3-sulfanylpropanethioic S-acid
CID 89034608
(2S)-2-(propan-2-ylamino)-3-sulfanylpropanethioic S-acid
CID 88817715
(2S)-2-(methylphosphanylmethylamino)-3-sulfanylpropanethioic S-acid
CID 155114622
3-sulfanyl-2-(2-sulfoethylamino)propanoic acid
CID 155167279
2-(phosphonomethylamino)-3-sulfanylpropanoic acid;sulfuric acid
CID 87618119
2-methyl-3-sulfanylpropanoyl fluoride
CID 163866917
(2-sulfanylacetyl)sulfamic acid
CID 164896299
2-anilino-3-sulfanylpropanoic acid;sulfuric acid;hydrochloride
CID 175420223
N,2-dimethyl-3-sulfanylpropanamide
CID 13075016
(2R)-2-(silylamino)-3-sulfanylpropanoic acid
CID 175735722
(2R)-2-(iodoamino)-3-sulfanylpropanoic acid
CID 142742192
2-(methylsulfamoyl)-3-sulfanylpropanoic acid
CID 88840166

Frequently Asked Questions

What is the IUPAC name of (2S)-3-sulfanyl-2-(sulfoamino)propanethioic S-acid?
The IUPAC name of (2S)-3-sulfanyl-2-(sulfoamino)propanethioic S-acid (CID 172790448) is (2S)-3-sulfanyl-2-(sulfoamino)propanethioic S-acid.
What is the SMILES notation for (2S)-3-sulfanyl-2-(sulfoamino)propanethioic S-acid?
The canonical SMILES for (2S)-3-sulfanyl-2-(sulfoamino)propanethioic S-acid is O=C(S)[C@H](CS)NS(=O)(=O)O.
What is the InChIKey of (2S)-3-sulfanyl-2-(sulfoamino)propanethioic S-acid?
The InChIKey is PMOJQXHXQBCWJP-REOHCLBHSA-N. The full InChI is InChI=1S/C3H7NO4S3/c5-3(10)2(1-9)4-11(6,7)8/h2,4,9H,1H2,(H,5,10)(H,6,7,8)/t2-/m0/s1.
What are the key properties of (2S)-3-sulfanyl-2-(sulfoamino)propanethioic S-acid?
(2S)-3-sulfanyl-2-(sulfoamino)propanethioic S-acid has a molecular weight of 217.29 g/mol, XLogP of -0.87, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-sulfanyl-2-(sulfoamino)propanethioic S-acid is sourced from PubChem (CID 172790448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).