3-methylbuta-1,3-diene-2-sulfinic acid

C5H8O2S — CID 12629493

IUPAC3-methylbuta-1,3-diene-2-sulfinic acid
SMILESC=C(C)C(=C)S(=O)O
InChIInChI=1S/C5H8O2S/c1-4(2)5(3)8(6)7/h1,3H2,2H3,(H,6,7)
InChIKeyOSIOKCAQPWWBQY-UHFFFAOYSA-N
MW132.18 g/mol
LogP1.30
Rot. Bonds2

About 3-methylbuta-1,3-diene-2-sulfinic acid

3-methylbuta-1,3-diene-2-sulfinic acid (PubChem CID 12629493) has the molecular formula C5H8O2S and a molecular weight of 132.18 g/mol. Its IUPAC name is 3-methylbuta-1,3-diene-2-sulfinic acid.

Molecular Properties

Compound Name3-methylbuta-1,3-diene-2-sulfinic acid
PubChem CID12629493
Molecular FormulaC5H8O2S
Molecular Weight132.18 g/mol
Exact Mass132.02
IUPAC Name3-methylbuta-1,3-diene-2-sulfinic acid
SMILESC=C(C)C(=C)S(=O)O
InChIInChI=1S/C5H8O2S/c1-4(2)5(3)8(6)7/h1,3H2,2H3,(H,6,7)
InChIKeyOSIOKCAQPWWBQY-UHFFFAOYSA-N
XLogP1.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.18
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1E)-2,3-dimethylbuta-1,3-diene-1-sulfonic acid
CID 13348592
But-1-ene-2-sulfonic acid
CID 17775558
3-Methylbuta-1,3-diene-2-sulfonic acid
CID 18761982
3-Methylbut-3-ene-1-sulfonic acid
CID 20661494
3-Methylbut-1-ene-2-sulfonic acid
CID 21496822
2-Methylbuta-1,3-diene-1,3-disulfonic acid
CID 54338125
2,3-Dimethylbuta-1,3-diene-1-sulfonic acid
CID 54399662
3-Methylbut-3-ene-2-sulfonic acid
CID 85803459
(1E)-2-methylbuta-1,3-diene-1,3-disulfonic acid
CID 87795017
2-Methylidenebutane-1-sulfonic acid
CID 87963028
2,3-Dimethylbut-3-ene-2-sulfinate
CID 91152694
(1Z)-2-methylbuta-1,3-diene-1,3-disulfonic acid
CID 18761981

Frequently Asked Questions

What is the IUPAC name of 3-methylbuta-1,3-diene-2-sulfinic acid?
The IUPAC name of 3-methylbuta-1,3-diene-2-sulfinic acid (CID 12629493) is 3-methylbuta-1,3-diene-2-sulfinic acid.
What is the SMILES notation for 3-methylbuta-1,3-diene-2-sulfinic acid?
The canonical SMILES for 3-methylbuta-1,3-diene-2-sulfinic acid is C=C(C)C(=C)S(=O)O.
What is the InChIKey of 3-methylbuta-1,3-diene-2-sulfinic acid?
The InChIKey is OSIOKCAQPWWBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2S/c1-4(2)5(3)8(6)7/h1,3H2,2H3,(H,6,7).
What are the key properties of 3-methylbuta-1,3-diene-2-sulfinic acid?
3-methylbuta-1,3-diene-2-sulfinic acid has a molecular weight of 132.18 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbuta-1,3-diene-2-sulfinic acid is sourced from PubChem (CID 12629493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).