1-sulfanyl-2-sulfinoethanesulfonic acid

C2H6O5S3 — CID 57078515

IUPAC1-sulfanyl-2-sulfinoethanesulfonic acid
SMILESO=S(O)CC(S)S(=O)(=O)O
InChIInChI=1S/C2H6O5S3/c3-9(4)1-2(8)10(5,6)7/h2,8H,1H2,(H,3,4)(H,5,6,7)
InChIKeyJIHSVYCCRYHGAJ-UHFFFAOYSA-N
MW206.27 g/mol
LogP-0.65
Rot. Bonds3

About 1-sulfanyl-2-sulfinoethanesulfonic acid

1-sulfanyl-2-sulfinoethanesulfonic acid (PubChem CID 57078515) has the molecular formula C2H6O5S3 and a molecular weight of 206.27 g/mol. Its IUPAC name is 1-sulfanyl-2-sulfinoethanesulfonic acid.

Molecular Properties

Compound Name1-sulfanyl-2-sulfinoethanesulfonic acid
PubChem CID57078515
Molecular FormulaC2H6O5S3
Molecular Weight206.27 g/mol
Exact Mass205.94
IUPAC Name1-sulfanyl-2-sulfinoethanesulfonic acid
SMILESO=S(O)CC(S)S(=O)(=O)O
InChIInChI=1S/C2H6O5S3/c3-9(4)1-2(8)10(5,6)7/h2,8H,1H2,(H,3,4)(H,5,6,7)
InChIKeyJIHSVYCCRYHGAJ-UHFFFAOYSA-N
XLogP-0.65
TPSA91.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 5-0.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium;1,2-bis(sulfanyl)ethanesulfonic acid;hydride
CID 174385432
sulfuric acid;sulfurous acid
CID 172712432
fluoro(sulfanyl)methanesulfonic acid
CID 175256377
1-chloroethane-1,2-disulfinic acid
CID 151776307
CID 174779824
CID 174779824
bis(N-ethylethanamine);bis(1-sulfanylpropane-1,3-disulfonic acid)
CID 173463882
copper;difluoromethanesulfonic acid
CID 174361368
sulfamic acid;sulfurous acid
CID 159581131
calcium;hydride;sulfuric acid;sulfurous acid
CID 173085822
2-methyl-3-sulfinopropanoic acid
CID 2828757
3-amino-2-methylpropane-1-sulfinic acid
CID 55285402
(2R)-2-methyl-3-sulfinopropanoic acid
CID 7429293

Frequently Asked Questions

What is the IUPAC name of 1-sulfanyl-2-sulfinoethanesulfonic acid?
The IUPAC name of 1-sulfanyl-2-sulfinoethanesulfonic acid (CID 57078515) is 1-sulfanyl-2-sulfinoethanesulfonic acid.
What is the SMILES notation for 1-sulfanyl-2-sulfinoethanesulfonic acid?
The canonical SMILES for 1-sulfanyl-2-sulfinoethanesulfonic acid is O=S(O)CC(S)S(=O)(=O)O.
What is the InChIKey of 1-sulfanyl-2-sulfinoethanesulfonic acid?
The InChIKey is JIHSVYCCRYHGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6O5S3/c3-9(4)1-2(8)10(5,6)7/h2,8H,1H2,(H,3,4)(H,5,6,7).
What are the key properties of 1-sulfanyl-2-sulfinoethanesulfonic acid?
1-sulfanyl-2-sulfinoethanesulfonic acid has a molecular weight of 206.27 g/mol, XLogP of -0.65, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfanyl-2-sulfinoethanesulfonic acid is sourced from PubChem (CID 57078515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).