4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)butane-1-sulfonic acid

C6H10N2O4S2 — CID 22749190

IUPAC4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)butane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCc1n[nH]c(=S)o1
InChIInChI=1S/C6H10N2O4S2/c9-14(10,11)4-2-1-3-5-7-8-6(13)12-5/h1-4H2,(H,8,13)(H,9,10,11)
InChIKeyFLFPEYQGUOVYPC-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.94
Rot. Bonds5

About 4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)butane-1-sulfonic acid

4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)butane-1-sulfonic acid (PubChem CID 22749190) has the molecular formula C6H10N2O4S2 and a molecular weight of 238.29 g/mol. Its IUPAC name is 4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)butane-1-sulfonic acid.

Molecular Properties

Compound Name4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)butane-1-sulfonic acid
PubChem CID22749190
Molecular FormulaC6H10N2O4S2
Molecular Weight238.29 g/mol
Exact Mass238.01
IUPAC Name4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)butane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCc1n[nH]c(=S)o1
InChIInChI=1S/C6H10N2O4S2/c9-14(10,11)4-2-1-3-5-7-8-6(13)12-5/h1-4H2,(H,8,13)(H,9,10,11)
InChIKeyFLFPEYQGUOVYPC-UHFFFAOYSA-N
XLogP0.94
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pentanoic acid
CID 22759402
5-nonyl-3H-1,3,4-oxadiazole-2-thione
CID 10988022
5-[2-(dimethylamino)ethyl]-3H-1,3,4-oxadiazole-2-thione
CID 71337557
5-[10-[4-(hydroxymethyl)phenoxy]decyl]-3H-1,3,4-oxadiazole-2-thione
CID 139225495
5-(2-ethoxyethyl)-3H-1,3,4-oxadiazole-2-thione
CID 62591020
5-(3-aminobutyl)-3H-1,3,4-oxadiazole-2-thione
CID 116996000
octane-1,8-disulfonic acid
CID 18172926
2-[5-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pentyl]benzo[de]isoquinoline-1,3-dione
CID 4299919
5-[2-(benzimidazol-1-yl)ethyl]-3H-1,3,4-oxadiazole-2-thione
CID 156905620
5-[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)propyl]-1,3-dihydroindol-2-one
CID 95477969
pentane-1,5-disulfonic acid;hydrate
CID 133062445
butane-1,4-disulfonic acid;ethene
CID 173210763

Frequently Asked Questions

What is the IUPAC name of 4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)butane-1-sulfonic acid?
The IUPAC name of 4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)butane-1-sulfonic acid (CID 22749190) is 4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)butane-1-sulfonic acid.
What is the SMILES notation for 4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)butane-1-sulfonic acid?
The canonical SMILES for 4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)butane-1-sulfonic acid is O=S(=O)(O)CCCCc1n[nH]c(=S)o1.
What is the InChIKey of 4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)butane-1-sulfonic acid?
The InChIKey is FLFPEYQGUOVYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O4S2/c9-14(10,11)4-2-1-3-5-7-8-6(13)12-5/h1-4H2,(H,8,13)(H,9,10,11).
What are the key properties of 4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)butane-1-sulfonic acid?
4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)butane-1-sulfonic acid has a molecular weight of 238.29 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)butane-1-sulfonic acid is sourced from PubChem (CID 22749190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).