2-formamido-4-methylsulfanylbutane-1-sulfonic acid

C6H13NO4S2 — CID 76773730

IUPAC2-formamido-4-methylsulfanylbutane-1-sulfonic acid
SMILESCSCCC(CS(=O)(=O)O)NC=O
InChIInChI=1S/C6H13NO4S2/c1-12-3-2-6(7-5-8)4-13(9,10)11/h5-6H,2-4H2,1H3,(H,7,8)(H,9,10,11)
InChIKeyHQOITUWTUQPKAG-UHFFFAOYSA-N
MW227.31 g/mol
LogP-0.26
Rot. Bonds7

About 2-formamido-4-methylsulfanylbutane-1-sulfonic acid

2-formamido-4-methylsulfanylbutane-1-sulfonic acid (PubChem CID 76773730) has the molecular formula C6H13NO4S2 and a molecular weight of 227.31 g/mol. Its IUPAC name is 2-formamido-4-methylsulfanylbutane-1-sulfonic acid.

Molecular Properties

Compound Name2-formamido-4-methylsulfanylbutane-1-sulfonic acid
PubChem CID76773730
Molecular FormulaC6H13NO4S2
Molecular Weight227.31 g/mol
Exact Mass227.03
IUPAC Name2-formamido-4-methylsulfanylbutane-1-sulfonic acid
SMILESCSCCC(CS(=O)(=O)O)NC=O
InChIInChI=1S/C6H13NO4S2/c1-12-3-2-6(7-5-8)4-13(9,10)11/h5-6H,2-4H2,1H3,(H,7,8)(H,9,10,11)
InChIKeyHQOITUWTUQPKAG-UHFFFAOYSA-N
XLogP-0.26
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-formamido-4-methylsulfanylbutane-1-sulfonic acid?
The IUPAC name of 2-formamido-4-methylsulfanylbutane-1-sulfonic acid (CID 76773730) is 2-formamido-4-methylsulfanylbutane-1-sulfonic acid.
What is the SMILES notation for 2-formamido-4-methylsulfanylbutane-1-sulfonic acid?
The canonical SMILES for 2-formamido-4-methylsulfanylbutane-1-sulfonic acid is CSCCC(CS(=O)(=O)O)NC=O.
What is the InChIKey of 2-formamido-4-methylsulfanylbutane-1-sulfonic acid?
The InChIKey is HQOITUWTUQPKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO4S2/c1-12-3-2-6(7-5-8)4-13(9,10)11/h5-6H,2-4H2,1H3,(H,7,8)(H,9,10,11).
What are the key properties of 2-formamido-4-methylsulfanylbutane-1-sulfonic acid?
2-formamido-4-methylsulfanylbutane-1-sulfonic acid has a molecular weight of 227.31 g/mol, XLogP of -0.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formamido-4-methylsulfanylbutane-1-sulfonic acid is sourced from PubChem (CID 76773730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).