thiophen-3-ylmethanesulfinate

C5H5O2S2- — CID 174844366

IUPACthiophen-3-ylmethanesulfinate
SMILESO=S([O-])Cc1ccsc1
InChIInChI=1S/C5H6O2S2/c6-9(7)4-5-1-2-8-3-5/h1-3H,4H2,(H,6,7)/p-1
InChIKeyPNSAOFWVGFVRJV-UHFFFAOYSA-M
MW161.23 g/mol
LogP1.13
Rot. Bonds2

About thiophen-3-ylmethanesulfinate

thiophen-3-ylmethanesulfinate (PubChem CID 174844366) has the molecular formula C5H5O2S2- and a molecular weight of 161.23 g/mol. Its IUPAC name is thiophen-3-ylmethanesulfinate.

Molecular Properties

Compound Namethiophen-3-ylmethanesulfinate
PubChem CID174844366
Molecular FormulaC5H5O2S2-
Molecular Weight161.23 g/mol
Exact Mass160.97
IUPAC Namethiophen-3-ylmethanesulfinate
SMILESO=S([O-])Cc1ccsc1
InChIInChI=1S/C5H6O2S2/c6-9(7)4-5-1-2-8-3-5/h1-3H,4H2,(H,6,7)/p-1
InChIKeyPNSAOFWVGFVRJV-UHFFFAOYSA-M
XLogP1.13
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.23
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-thiophen-3-ylethyl sulfite
CID 175253274
3-[(4-fluorophenyl)sulfinylmethyl]thiophene
CID 64717751
ethane;N-propan-2-yl-1-thiophen-3-ylmethanesulfinamide
CID 145265578
(4-sulfanylphenyl)methanesulfinate
CID 174470893
CID 174643724
CID 174643724
sodium;hydride;phenylmethanesulfinate
CID 174980336
sodium 2-oxo-3-thiophen-3-ylpropanoate
CID 59933677
thiophen-3-ylmethanamine;dihydrochloride
CID 21114568
3-thiophen-3-ylpropyl hydrogen sulfite
CID 174522785
3-[(4-chlorophenyl)methyl]thiophene
CID 24764290
[4-(acetyloxymethyl)phenyl]methanesulfinate
CID 174615987
4-thiophen-3-ylbutanoate
CID 86324435

Frequently Asked Questions

What is the IUPAC name of thiophen-3-ylmethanesulfinate?
The IUPAC name of thiophen-3-ylmethanesulfinate (CID 174844366) is thiophen-3-ylmethanesulfinate.
What is the SMILES notation for thiophen-3-ylmethanesulfinate?
The canonical SMILES for thiophen-3-ylmethanesulfinate is O=S([O-])Cc1ccsc1.
What is the InChIKey of thiophen-3-ylmethanesulfinate?
The InChIKey is PNSAOFWVGFVRJV-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H6O2S2/c6-9(7)4-5-1-2-8-3-5/h1-3H,4H2,(H,6,7)/p-1.
What are the key properties of thiophen-3-ylmethanesulfinate?
thiophen-3-ylmethanesulfinate has a molecular weight of 161.23 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-3-ylmethanesulfinate is sourced from PubChem (CID 174844366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).