3-methyl-2-methylidene-4-sulfobutanoic acid

C6H10O5S — CID 57049817

IUPAC3-methyl-2-methylidene-4-sulfobutanoic acid
SMILESC=C(C(=O)O)C(C)CS(=O)(=O)O
InChIInChI=1S/C6H10O5S/c1-4(3-12(9,10)11)5(2)6(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10,11)
InChIKeyFDHHDVQWHHNHNK-UHFFFAOYSA-N
MW194.21 g/mol
LogP0.15
Rot. Bonds4

About 3-methyl-2-methylidene-4-sulfobutanoic acid

3-methyl-2-methylidene-4-sulfobutanoic acid (PubChem CID 57049817) has the molecular formula C6H10O5S and a molecular weight of 194.21 g/mol. Its IUPAC name is 3-methyl-2-methylidene-4-sulfobutanoic acid.

Molecular Properties

Compound Name3-methyl-2-methylidene-4-sulfobutanoic acid
PubChem CID57049817
Molecular FormulaC6H10O5S
Molecular Weight194.21 g/mol
Exact Mass194.02
IUPAC Name3-methyl-2-methylidene-4-sulfobutanoic acid
SMILESC=C(C(=O)O)C(C)CS(=O)(=O)O
InChIInChI=1S/C6H10O5S/c1-4(3-12(9,10)11)5(2)6(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10,11)
InChIKeyFDHHDVQWHHNHNK-UHFFFAOYSA-N
XLogP0.15
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-carbamoyl-2-methylbut-3-ene-1-sulfonic acid
CID 87443837
3-chloro-4-methyl-2-methylidene-5-sulfopentanoic acid
CID 88777405
(3S)-3-methyl-2-methylidenepentanoic acid
CID 55303655
2-methyl-3-oxobutane-1-sulfonic acid
CID 174550329
2-methylidene-3-sulfobutanedioic acid
CID 174404330
2-methylpropane-1-sulfonic acid;2-methylprop-2-enoic acid;prop-2-enamide
CID 157185498
acetic acid;methanamine;2-methylpropane-1-sulfonic acid
CID 174998027
2,3-dimethyl-4-sulfobutanoic acid
CID 82254181
(2R)-2-methyl-3-[(2-methyl-4-oxopentan-3-yl)amino]-3-oxopropane-1-sulfonic acid
CID 163496429
(3S)-3-hydroxy-2-methylidenebutanoic acid
CID 130723664
4-ethenoxy-3-methyl-2-methylidenebutanoic acid
CID 123882993
3-amino-2-methyl-4-sulfobutanoic acid
CID 21141328

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-methylidene-4-sulfobutanoic acid?
The IUPAC name of 3-methyl-2-methylidene-4-sulfobutanoic acid (CID 57049817) is 3-methyl-2-methylidene-4-sulfobutanoic acid.
What is the SMILES notation for 3-methyl-2-methylidene-4-sulfobutanoic acid?
The canonical SMILES for 3-methyl-2-methylidene-4-sulfobutanoic acid is C=C(C(=O)O)C(C)CS(=O)(=O)O.
What is the InChIKey of 3-methyl-2-methylidene-4-sulfobutanoic acid?
The InChIKey is FDHHDVQWHHNHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O5S/c1-4(3-12(9,10)11)5(2)6(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10,11).
What are the key properties of 3-methyl-2-methylidene-4-sulfobutanoic acid?
3-methyl-2-methylidene-4-sulfobutanoic acid has a molecular weight of 194.21 g/mol, XLogP of 0.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-methylidene-4-sulfobutanoic acid is sourced from PubChem (CID 57049817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).