oxo(thiophen-2-yl)methanesulfinic acid

C5H4O3S2 — CID 175422247

IUPACoxo(thiophen-2-yl)methanesulfinic acid
SMILESO=C(c1cccs1)S(=O)O
InChIInChI=1S/C5H4O3S2/c6-5(10(7)8)4-2-1-3-9-4/h1-3H,(H,7,8)
InChIKeyAQICMFZARJHUMO-UHFFFAOYSA-N
MW176.22 g/mol
LogP1.11
Rot. Bonds1

About oxo(thiophen-2-yl)methanesulfinic acid

oxo(thiophen-2-yl)methanesulfinic acid (PubChem CID 175422247) has the molecular formula C5H4O3S2 and a molecular weight of 176.22 g/mol. Its IUPAC name is oxo(thiophen-2-yl)methanesulfinic acid.

Molecular Properties

Compound Nameoxo(thiophen-2-yl)methanesulfinic acid
PubChem CID175422247
Molecular FormulaC5H4O3S2
Molecular Weight176.22 g/mol
Exact Mass175.96
IUPAC Nameoxo(thiophen-2-yl)methanesulfinic acid
SMILESO=C(c1cccs1)S(=O)O
InChIInChI=1S/C5H4O3S2/c6-5(10(7)8)4-2-1-3-9-4/h1-3H,(H,7,8)
InChIKeyAQICMFZARJHUMO-UHFFFAOYSA-N
XLogP1.11
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

thiophene-2-carboxylic acid;dihydrochloride
CID 142681507
CID 11204853
CID 11204853
sodium thiophene-2-carboxylate
CID 23672340
formaldehyde;thiophene-2-carboxylic acid
CID 158716916
2-(1,2,2-trithiophen-2-ylethenyl)thiophene
CID 15249530
aminomethyl thiophene-2-carboxylate
CID 142796710
2-oxo-2-thiophen-2-ylacetaldehyde
CID 5272214
dithiophen-2-ylmethanone;2-thiophen-2-ylthiophene
CID 161486915
S-hydroxy thiophene-2-carbothioate
CID 134893534
oxido(thiophene-2-carbonyl)azanium
CID 141173864
N-sulfanylthiophene-2-carboxamide
CID 87476143
1-thiophen-2-ylpropan-1-one
CID 26179

Frequently Asked Questions

What is the IUPAC name of oxo(thiophen-2-yl)methanesulfinic acid?
The IUPAC name of oxo(thiophen-2-yl)methanesulfinic acid (CID 175422247) is oxo(thiophen-2-yl)methanesulfinic acid.
What is the SMILES notation for oxo(thiophen-2-yl)methanesulfinic acid?
The canonical SMILES for oxo(thiophen-2-yl)methanesulfinic acid is O=C(c1cccs1)S(=O)O.
What is the InChIKey of oxo(thiophen-2-yl)methanesulfinic acid?
The InChIKey is AQICMFZARJHUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4O3S2/c6-5(10(7)8)4-2-1-3-9-4/h1-3H,(H,7,8).
What are the key properties of oxo(thiophen-2-yl)methanesulfinic acid?
oxo(thiophen-2-yl)methanesulfinic acid has a molecular weight of 176.22 g/mol, XLogP of 1.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxo(thiophen-2-yl)methanesulfinic acid is sourced from PubChem (CID 175422247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).