1-amino-1-sulfanylidenebutane-2-sulfonic acid

C4H9NO3S2 — CID 151185934

IUPAC1-amino-1-sulfanylidenebutane-2-sulfonic acid
SMILESCCC(C(N)=S)S(=O)(=O)O
InChIInChI=1S/C4H9NO3S2/c1-2-3(4(5)9)10(6,7)8/h3H,2H2,1H3,(H2,5,9)(H,6,7,8)
InChIKeyNFHKRKOCBRBWOJ-UHFFFAOYSA-N
MW183.25 g/mol
LogP-0.06
Rot. Bonds3

About 1-amino-1-sulfanylidenebutane-2-sulfonic acid

1-amino-1-sulfanylidenebutane-2-sulfonic acid (PubChem CID 151185934) has the molecular formula C4H9NO3S2 and a molecular weight of 183.25 g/mol. Its IUPAC name is 1-amino-1-sulfanylidenebutane-2-sulfonic acid.

Molecular Properties

Compound Name1-amino-1-sulfanylidenebutane-2-sulfonic acid
PubChem CID151185934
Molecular FormulaC4H9NO3S2
Molecular Weight183.25 g/mol
Exact Mass183.00
IUPAC Name1-amino-1-sulfanylidenebutane-2-sulfonic acid
SMILESCCC(C(N)=S)S(=O)(=O)O
InChIInChI=1S/C4H9NO3S2/c1-2-3(4(5)9)10(6,7)8/h3H,2H2,1H3,(H2,5,9)(H,6,7,8)
InChIKeyNFHKRKOCBRBWOJ-UHFFFAOYSA-N
XLogP-0.06
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(7-methyloctylsulfamoyl)butanethioamide
CID 107815257
1-chloro-1-oxobutane-2-sulfonic acid
CID 57124585
2-oxo-3-sulfopentanoic acid
CID 151903506
2-(2-propan-2-yloxyethylsulfamoyl)butanethioamide
CID 104761749
sodium;1-(carbamothioylamino)propane-1-sulfonic acid;hydride
CID 175370370
1-amino-1-oxobutane-2-sulfonic acid;2-hydroxyethyl(trimethyl)azanium
CID 174545267
2-[cyclobutyl(3-hydroxypropyl)sulfamoyl]butanethioamide
CID 102862554
1-methoxysulfonyloxy-1-oxobutane-2-sulfonic acid
CID 22081134
2-[(1-ethoxy-3-methylbutan-2-yl)sulfamoyl]butanethioamide
CID 114113863
2-[(1-ethylcyclopentyl)methylsulfamoyl]butanethioamide
CID 114125521
2-[2-hydroxyethyl(2-methoxyethyl)sulfamoyl]butanethioamide
CID 113467768
trimethyl-[2-(2-sulfobutanoyloxy)ethyl]azanium
CID 175376456

Frequently Asked Questions

What is the IUPAC name of 1-amino-1-sulfanylidenebutane-2-sulfonic acid?
The IUPAC name of 1-amino-1-sulfanylidenebutane-2-sulfonic acid (CID 151185934) is 1-amino-1-sulfanylidenebutane-2-sulfonic acid.
What is the SMILES notation for 1-amino-1-sulfanylidenebutane-2-sulfonic acid?
The canonical SMILES for 1-amino-1-sulfanylidenebutane-2-sulfonic acid is CCC(C(N)=S)S(=O)(=O)O.
What is the InChIKey of 1-amino-1-sulfanylidenebutane-2-sulfonic acid?
The InChIKey is NFHKRKOCBRBWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO3S2/c1-2-3(4(5)9)10(6,7)8/h3H,2H2,1H3,(H2,5,9)(H,6,7,8).
What are the key properties of 1-amino-1-sulfanylidenebutane-2-sulfonic acid?
1-amino-1-sulfanylidenebutane-2-sulfonic acid has a molecular weight of 183.25 g/mol, XLogP of -0.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-sulfanylidenebutane-2-sulfonic acid is sourced from PubChem (CID 151185934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).