2-methyl-4-[(3-methyl-3-sulfobutyl)disulfanyl]butane-2-sulfonic acid

C10H22O6S4 — CID 87519711

IUPAC2-methyl-4-[(3-methyl-3-sulfobutyl)disulfanyl]butane-2-sulfonic acid
SMILESCC(C)(CCSSCCC(C)(C)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C10H22O6S4/c1-9(2,19(11,12)13)5-7-17-18-8-6-10(3,4)20(14,15)16/h5-8H2,1-4H3,(H,11,12,13)(H,14,15,16)
InChIKeyDHWBLXZSXUQUCB-UHFFFAOYSA-N
MW366.55 g/mol
LogP2.48
Rot. Bonds9

About 2-methyl-4-[(3-methyl-3-sulfobutyl)disulfanyl]butane-2-sulfonic acid

2-methyl-4-[(3-methyl-3-sulfobutyl)disulfanyl]butane-2-sulfonic acid (PubChem CID 87519711) has the molecular formula C10H22O6S4 and a molecular weight of 366.55 g/mol. Its IUPAC name is 2-methyl-4-[(3-methyl-3-sulfobutyl)disulfanyl]butane-2-sulfonic acid.

Molecular Properties

Compound Name2-methyl-4-[(3-methyl-3-sulfobutyl)disulfanyl]butane-2-sulfonic acid
PubChem CID87519711
Molecular FormulaC10H22O6S4
Molecular Weight366.55 g/mol
Exact Mass366.03
IUPAC Name2-methyl-4-[(3-methyl-3-sulfobutyl)disulfanyl]butane-2-sulfonic acid
SMILESCC(C)(CCSSCCC(C)(C)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C10H22O6S4/c1-9(2,19(11,12)13)5-7-17-18-8-6-10(3,4)20(14,15)16/h5-8H2,1-4H3,(H,11,12,13)(H,14,15,16)
InChIKeyDHWBLXZSXUQUCB-UHFFFAOYSA-N
XLogP2.48
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.55
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-[2-[3-methyl-3-(trihydroxy-λ4-sulfanyl)butoxy]ethoxy]butane-2-sulfonic acid
CID 21303567
2-methyl-6-[5-methyl-5-(trihydroxy-λ4-sulfanyl)hexyl]sulfinylhexane-2-sulfonic acid
CID 59037084
2-methyl-5-(1,2,4-triazol-1-yl)pentane-2-sulfonic acid
CID 140992909
2-methylprop-2-enoic acid;2-methyl-4-(propylamino)butane-2-sulfonic acid;hydrochloride
CID 173220429
2-methyl-4-[[4-[(3-methyl-3-sulfobutyl)sulfinylmethyl]phenyl]methylsulfinyl]butane-2-sulfonic acid
CID 10278776
2-methylpropane-2-sulfonic acid;hydrofluoride
CID 87671931
sulfuric acid;2,2,6,6-tetramethylheptane
CID 175200152
ethanesulfonic acid;2-methylpropane-2-sulfonic acid
CID 88898016
3-amino-2,2-dimethylhexane-3-sulfonic acid
CID 141155845
2-aminopropane-2-sulfonic acid
CID 18332427
7-(2-ethyl-2-methylbutanoyl)oxy-2,5,5-trimethylheptane-2-sulfonic acid
CID 167636038
2-methyl-4-[(4-methylphenyl)methylsulfinyl]butane-2-sulfonic acid
CID 141053050

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(3-methyl-3-sulfobutyl)disulfanyl]butane-2-sulfonic acid?
The IUPAC name of 2-methyl-4-[(3-methyl-3-sulfobutyl)disulfanyl]butane-2-sulfonic acid (CID 87519711) is 2-methyl-4-[(3-methyl-3-sulfobutyl)disulfanyl]butane-2-sulfonic acid.
What is the SMILES notation for 2-methyl-4-[(3-methyl-3-sulfobutyl)disulfanyl]butane-2-sulfonic acid?
The canonical SMILES for 2-methyl-4-[(3-methyl-3-sulfobutyl)disulfanyl]butane-2-sulfonic acid is CC(C)(CCSSCCC(C)(C)S(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of 2-methyl-4-[(3-methyl-3-sulfobutyl)disulfanyl]butane-2-sulfonic acid?
The InChIKey is DHWBLXZSXUQUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O6S4/c1-9(2,19(11,12)13)5-7-17-18-8-6-10(3,4)20(14,15)16/h5-8H2,1-4H3,(H,11,12,13)(H,14,15,16).
What are the key properties of 2-methyl-4-[(3-methyl-3-sulfobutyl)disulfanyl]butane-2-sulfonic acid?
2-methyl-4-[(3-methyl-3-sulfobutyl)disulfanyl]butane-2-sulfonic acid has a molecular weight of 366.55 g/mol, XLogP of 2.48, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(3-methyl-3-sulfobutyl)disulfanyl]butane-2-sulfonic acid is sourced from PubChem (CID 87519711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).