(1E)-2,3-dimethylbuta-1,3-diene-1-sulfonic acid

C6H10O3S — CID 13348592

IUPAC(1E)-2,3-dimethylbuta-1,3-diene-1-sulfonic acid
SMILESC=C(C)/C(C)=C/S(=O)(=O)O
InChIInChI=1S/C6H10O3S/c1-5(2)6(3)4-10(7,8)9/h4H,1H2,2-3H3,(H,7,8,9)/b6-4+
InChIKeyVMMRSWJPRRWAPX-GQCTYLIASA-N
MW162.21 g/mol
LogP1.35
Rot. Bonds2

About (1E)-2,3-dimethylbuta-1,3-diene-1-sulfonic acid

(1E)-2,3-dimethylbuta-1,3-diene-1-sulfonic acid (PubChem CID 13348592) has the molecular formula C6H10O3S and a molecular weight of 162.21 g/mol. Its IUPAC name is (1E)-2,3-dimethylbuta-1,3-diene-1-sulfonic acid.

Molecular Properties

Compound Name(1E)-2,3-dimethylbuta-1,3-diene-1-sulfonic acid
PubChem CID13348592
Molecular FormulaC6H10O3S
Molecular Weight162.21 g/mol
Exact Mass162.04
IUPAC Name(1E)-2,3-dimethylbuta-1,3-diene-1-sulfonic acid
SMILESC=C(C)/C(C)=C/S(=O)(=O)O
InChIInChI=1S/C6H10O3S/c1-5(2)6(3)4-10(7,8)9/h4H,1H2,2-3H3,(H,7,8,9)/b6-4+
InChIKeyVMMRSWJPRRWAPX-GQCTYLIASA-N
XLogP1.35
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Methylprop-2-ene-1-sulfonic acid
CID 73800
Isobu-tylene sulfonic acid
CID 14981884
Thiophene, 3,4-dimethyl-, 1,1-dioxide
CID 12208908
Isoprenesulfonic acid
CID 11008069
CID 177745659
CID 177745659
3-Methylbuta-1,3-diene-2-sulfinic acid
CID 12629493
(E)-3-methylbut-1-ene-1-sulfonic acid
CID 13761985
4-Methylpent-4-ene-1-sulfonic acid
CID 17787236
5-Methylhex-5-ene-1-sulfonic acid
CID 18692850
(1E)-3-methylbuta-1,3-diene-1-sulfonic acid
CID 18761980
3-Methylbuta-1,3-diene-2-sulfonic acid
CID 18761982
(1E,3E)-3-methylpenta-1,3-diene-1-sulfonic acid
CID 18761986

Frequently Asked Questions

What is the IUPAC name of (1E)-2,3-dimethylbuta-1,3-diene-1-sulfonic acid?
The IUPAC name of (1E)-2,3-dimethylbuta-1,3-diene-1-sulfonic acid (CID 13348592) is (1E)-2,3-dimethylbuta-1,3-diene-1-sulfonic acid.
What is the SMILES notation for (1E)-2,3-dimethylbuta-1,3-diene-1-sulfonic acid?
The canonical SMILES for (1E)-2,3-dimethylbuta-1,3-diene-1-sulfonic acid is C=C(C)/C(C)=C/S(=O)(=O)O.
What is the InChIKey of (1E)-2,3-dimethylbuta-1,3-diene-1-sulfonic acid?
The InChIKey is VMMRSWJPRRWAPX-GQCTYLIASA-N. The full InChI is InChI=1S/C6H10O3S/c1-5(2)6(3)4-10(7,8)9/h4H,1H2,2-3H3,(H,7,8,9)/b6-4+.
What are the key properties of (1E)-2,3-dimethylbuta-1,3-diene-1-sulfonic acid?
(1E)-2,3-dimethylbuta-1,3-diene-1-sulfonic acid has a molecular weight of 162.21 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2,3-dimethylbuta-1,3-diene-1-sulfonic acid is sourced from PubChem (CID 13348592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).