4-methylsulfanyl-1-(2-methylsulfonylethylamino)-1-oxobutane-2-sulfonic acid

C8H17NO6S3 — CID 118362328

IUPAC4-methylsulfanyl-1-(2-methylsulfonylethylamino)-1-oxobutane-2-sulfonic acid
SMILESCSCCC(C(=O)NCCS(C)(=O)=O)S(=O)(=O)O
InChIInChI=1S/C8H17NO6S3/c1-16-5-3-7(18(13,14)15)8(10)9-4-6-17(2,11)12/h7H,3-6H2,1-2H3,(H,9,10)(H,13,14,15)
InChIKeyWGVXGJXMCBUQNS-UHFFFAOYSA-N
MW319.43 g/mol
LogP-0.84
Rot. Bonds8

About 4-methylsulfanyl-1-(2-methylsulfonylethylamino)-1-oxobutane-2-sulfonic acid

4-methylsulfanyl-1-(2-methylsulfonylethylamino)-1-oxobutane-2-sulfonic acid (PubChem CID 118362328) has the molecular formula C8H17NO6S3 and a molecular weight of 319.43 g/mol. Its IUPAC name is 4-methylsulfanyl-1-(2-methylsulfonylethylamino)-1-oxobutane-2-sulfonic acid.

Molecular Properties

Compound Name4-methylsulfanyl-1-(2-methylsulfonylethylamino)-1-oxobutane-2-sulfonic acid
PubChem CID118362328
Molecular FormulaC8H17NO6S3
Molecular Weight319.43 g/mol
Exact Mass319.02
IUPAC Name4-methylsulfanyl-1-(2-methylsulfonylethylamino)-1-oxobutane-2-sulfonic acid
SMILESCSCCC(C(=O)NCCS(C)(=O)=O)S(=O)(=O)O
InChIInChI=1S/C8H17NO6S3/c1-16-5-3-7(18(13,14)15)8(10)9-4-6-17(2,11)12/h7H,3-6H2,1-2H3,(H,9,10)(H,13,14,15)
InChIKeyWGVXGJXMCBUQNS-UHFFFAOYSA-N
XLogP-0.84
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 5-0.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-1-(2-methylsulfonylethylamino)-1-oxobutane-2-sulfonic acid?
The IUPAC name of 4-methylsulfanyl-1-(2-methylsulfonylethylamino)-1-oxobutane-2-sulfonic acid (CID 118362328) is 4-methylsulfanyl-1-(2-methylsulfonylethylamino)-1-oxobutane-2-sulfonic acid.
What is the SMILES notation for 4-methylsulfanyl-1-(2-methylsulfonylethylamino)-1-oxobutane-2-sulfonic acid?
The canonical SMILES for 4-methylsulfanyl-1-(2-methylsulfonylethylamino)-1-oxobutane-2-sulfonic acid is CSCCC(C(=O)NCCS(C)(=O)=O)S(=O)(=O)O.
What is the InChIKey of 4-methylsulfanyl-1-(2-methylsulfonylethylamino)-1-oxobutane-2-sulfonic acid?
The InChIKey is WGVXGJXMCBUQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO6S3/c1-16-5-3-7(18(13,14)15)8(10)9-4-6-17(2,11)12/h7H,3-6H2,1-2H3,(H,9,10)(H,13,14,15).
What are the key properties of 4-methylsulfanyl-1-(2-methylsulfonylethylamino)-1-oxobutane-2-sulfonic acid?
4-methylsulfanyl-1-(2-methylsulfonylethylamino)-1-oxobutane-2-sulfonic acid has a molecular weight of 319.43 g/mol, XLogP of -0.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-1-(2-methylsulfonylethylamino)-1-oxobutane-2-sulfonic acid is sourced from PubChem (CID 118362328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).