azanium 2,3-bis(sulfanyl)propane-1-sulfonate

C3H11NO3S3 — CID 3018766

IUPACazanium 2,3-bis(sulfanyl)propane-1-sulfonate
SMILESO=S(=O)([O-])CC(S)CS.[NH4+]
InChIInChI=1S/C3H8O3S3.H3N/c4-9(5,6)2-3(8)1-7;/h3,7-8H,1-2H2,(H,4,5,6);1H3
InChIKeyIEMMVNULOJVGIP-UHFFFAOYSA-N
MW205.33 g/mol
LogP0.14
Rot. Bonds3

About azanium 2,3-bis(sulfanyl)propane-1-sulfonate

azanium 2,3-bis(sulfanyl)propane-1-sulfonate (PubChem CID 3018766) has the molecular formula C3H11NO3S3 and a molecular weight of 205.33 g/mol. Its IUPAC name is azanium 2,3-bis(sulfanyl)propane-1-sulfonate.

Molecular Properties

Compound Nameazanium 2,3-bis(sulfanyl)propane-1-sulfonate
PubChem CID3018766
Molecular FormulaC3H11NO3S3
Molecular Weight205.33 g/mol
Exact Mass204.99
IUPAC Nameazanium 2,3-bis(sulfanyl)propane-1-sulfonate
SMILESO=S(=O)([O-])CC(S)CS.[NH4+]
InChIInChI=1S/C3H8O3S3.H3N/c4-9(5,6)2-3(8)1-7;/h3,7-8H,1-2H2,(H,4,5,6);1H3
InChIKeyIEMMVNULOJVGIP-UHFFFAOYSA-N
XLogP0.14
TPSA93.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.33
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

sodium 2,3-bis(sulfanyl)propane-1-sulfonate
CID 2724039
3-[2,3-bis(sulfanyl)propylsulfonyl]propane-1,2-dithiol
CID 158611465
2,3-bis(sulfanyl)butane-1,4-disulfonate
CID 22922961
2,3-bis(sulfanyl)propyl 2,3-bis(sulfanyl)propane-1-sulfonate
CID 137350235
azanium;cesium;sulfate
CID 19710911
disodium;propane-1,2-disulfonate
CID 23131501
tetraazanium;hexachlororuthenium(2-);sulfate
CID 175055387
sodium;3,3-bis(sulfanyl)propane-1-sulfonate;hydrate
CID 175397530
lithium 2-fluoro-3-hydroxypropane-1-sulfonate
CID 172749283
azanium sulfate
CID 21225610
octaazanium;tetrasulfate
CID 86742620
azanium;lithium;sulfate
CID 139045804

Frequently Asked Questions

What is the IUPAC name of azanium 2,3-bis(sulfanyl)propane-1-sulfonate?
The IUPAC name of azanium 2,3-bis(sulfanyl)propane-1-sulfonate (CID 3018766) is azanium 2,3-bis(sulfanyl)propane-1-sulfonate.
What is the SMILES notation for azanium 2,3-bis(sulfanyl)propane-1-sulfonate?
The canonical SMILES for azanium 2,3-bis(sulfanyl)propane-1-sulfonate is O=S(=O)([O-])CC(S)CS.[NH4+].
What is the InChIKey of azanium 2,3-bis(sulfanyl)propane-1-sulfonate?
The InChIKey is IEMMVNULOJVGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O3S3.H3N/c4-9(5,6)2-3(8)1-7;/h3,7-8H,1-2H2,(H,4,5,6);1H3.
What are the key properties of azanium 2,3-bis(sulfanyl)propane-1-sulfonate?
azanium 2,3-bis(sulfanyl)propane-1-sulfonate has a molecular weight of 205.33 g/mol, XLogP of 0.14, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 2,3-bis(sulfanyl)propane-1-sulfonate is sourced from PubChem (CID 3018766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).