2-(hydroxymethyl)-2-sulfanylbut-3-yne-1-sulfonic acid

C5H8O4S2 — CID 174433412

IUPAC2-(hydroxymethyl)-2-sulfanylbut-3-yne-1-sulfonic acid
SMILESC#CC(S)(CO)CS(=O)(=O)O
InChIInChI=1S/C5H8O4S2/c1-2-5(10,3-6)4-11(7,8)9/h1,6,10H,3-4H2,(H,7,8,9)
InChIKeyFABXUJFOEAEYNZ-UHFFFAOYSA-N
MW196.25 g/mol
LogP-0.83
Rot. Bonds3

About 2-(hydroxymethyl)-2-sulfanylbut-3-yne-1-sulfonic acid

2-(hydroxymethyl)-2-sulfanylbut-3-yne-1-sulfonic acid (PubChem CID 174433412) has the molecular formula C5H8O4S2 and a molecular weight of 196.25 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-sulfanylbut-3-yne-1-sulfonic acid.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-sulfanylbut-3-yne-1-sulfonic acid
PubChem CID174433412
Molecular FormulaC5H8O4S2
Molecular Weight196.25 g/mol
Exact Mass195.99
IUPAC Name2-(hydroxymethyl)-2-sulfanylbut-3-yne-1-sulfonic acid
SMILESC#CC(S)(CO)CS(=O)(=O)O
InChIInChI=1S/C5H8O4S2/c1-2-5(10,3-6)4-11(7,8)9/h1,6,10H,3-4H2,(H,7,8,9)
InChIKeyFABXUJFOEAEYNZ-UHFFFAOYSA-N
XLogP-0.83
TPSA74.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 5-0.83
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2,2-diamino-2-sulfanylethanesulfonic acid
CID 174638560
2-prop-2-ynylpent-4-yne-1,2-disulfonic acid
CID 89235333
CID 172781724
CID 172781724
sulfuric acid;2,2,2-trifluoroethanol
CID 172737792
1,2-dihydroxy-1-sulfanylethanesulfonic acid
CID 141468762
CID 173398648
CID 173398648
CID 172733048
CID 172733048
ethane-1,2-diol;bis(2,2,2-trifluoroethanesulfonic acid)
CID 87292403
ethane-1,1,1,2-tetrasulfonic acid
CID 22184362
hydroxymethanesulfonic acid
CID 162227916
hydroxymethanesulfonic acid
CID 6411
2,2-dihydroxypropane-1-sulfonic acid
CID 141290774

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-sulfanylbut-3-yne-1-sulfonic acid?
The IUPAC name of 2-(hydroxymethyl)-2-sulfanylbut-3-yne-1-sulfonic acid (CID 174433412) is 2-(hydroxymethyl)-2-sulfanylbut-3-yne-1-sulfonic acid.
What is the SMILES notation for 2-(hydroxymethyl)-2-sulfanylbut-3-yne-1-sulfonic acid?
The canonical SMILES for 2-(hydroxymethyl)-2-sulfanylbut-3-yne-1-sulfonic acid is C#CC(S)(CO)CS(=O)(=O)O.
What is the InChIKey of 2-(hydroxymethyl)-2-sulfanylbut-3-yne-1-sulfonic acid?
The InChIKey is FABXUJFOEAEYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O4S2/c1-2-5(10,3-6)4-11(7,8)9/h1,6,10H,3-4H2,(H,7,8,9).
What are the key properties of 2-(hydroxymethyl)-2-sulfanylbut-3-yne-1-sulfonic acid?
2-(hydroxymethyl)-2-sulfanylbut-3-yne-1-sulfonic acid has a molecular weight of 196.25 g/mol, XLogP of -0.83, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-sulfanylbut-3-yne-1-sulfonic acid is sourced from PubChem (CID 174433412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).