4-methylsulfanylbutane-2-sulfonic acid

C5H12O3S2 — CID 118258379

IUPAC4-methylsulfanylbutane-2-sulfonic acid
SMILESCSCCC(C)S(=O)(=O)O
InChIInChI=1S/C5H12O3S2/c1-5(3-4-9-2)10(6,7)8/h5H,3-4H2,1-2H3,(H,6,7,8)
InChIKeyPMIUYYFQKJPVFY-UHFFFAOYSA-N
MW184.28 g/mol
LogP1.02
Rot. Bonds4

About 4-methylsulfanylbutane-2-sulfonic acid

4-methylsulfanylbutane-2-sulfonic acid (PubChem CID 118258379) has the molecular formula C5H12O3S2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 4-methylsulfanylbutane-2-sulfonic acid.

Molecular Properties

Compound Name4-methylsulfanylbutane-2-sulfonic acid
PubChem CID118258379
Molecular FormulaC5H12O3S2
Molecular Weight184.28 g/mol
Exact Mass184.02
IUPAC Name4-methylsulfanylbutane-2-sulfonic acid
SMILESCSCCC(C)S(=O)(=O)O
InChIInChI=1S/C5H12O3S2/c1-5(3-4-9-2)10(6,7)8/h5H,3-4H2,1-2H3,(H,6,7,8)
InChIKeyPMIUYYFQKJPVFY-UHFFFAOYSA-N
XLogP1.02
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tetradecane-2,13-disulfonic acid
CID 155491142
4-silylbutane-2-sulfonic acid
CID 175153997
2-amino-4-methylsulfanylbutanoic acid;sulfuric acid
CID 18780207
2-amino-4-methylsulfanylbutanoic acid;hydron;iron;sulfuric acid
CID 71301295
1-methylsulfanyl-6-oxohexane-3-sulfonic acid
CID 146762110
(2R)-2-amino-1-[(2R)-2-amino-4-methylsulfanylbutanoyl]sulfonyl-4-methylsulfanylbutan-1-one
CID 22814190
(2S)-2-amino-4-methylsulfanylbutanoic acid;manganese;sulfuric acid;zinc;hydrate
CID 174931262
(2R)-butane-2-sulfonic acid
CID 46398806
5-hydroperoxyhexane-2-sulfonic acid
CID 20769707
pentadecane-2-sulfonic acid
CID 22415353
dodecane-2-sulfonic acid
CID 18963549
(1-carboxy-3-methylsulfanylpropyl)azanium;iron;sulfuric acid
CID 170847245

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanylbutane-2-sulfonic acid?
The IUPAC name of 4-methylsulfanylbutane-2-sulfonic acid (CID 118258379) is 4-methylsulfanylbutane-2-sulfonic acid.
What is the SMILES notation for 4-methylsulfanylbutane-2-sulfonic acid?
The canonical SMILES for 4-methylsulfanylbutane-2-sulfonic acid is CSCCC(C)S(=O)(=O)O.
What is the InChIKey of 4-methylsulfanylbutane-2-sulfonic acid?
The InChIKey is PMIUYYFQKJPVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O3S2/c1-5(3-4-9-2)10(6,7)8/h5H,3-4H2,1-2H3,(H,6,7,8).
What are the key properties of 4-methylsulfanylbutane-2-sulfonic acid?
4-methylsulfanylbutane-2-sulfonic acid has a molecular weight of 184.28 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanylbutane-2-sulfonic acid is sourced from PubChem (CID 118258379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).