(5-bromothiophen-2-yl)methanesulfinate

C5H4BrO2S2- — CID 175264944

IUPAC(5-bromothiophen-2-yl)methanesulfinate
SMILESO=S([O-])Cc1ccc(Br)s1
InChIInChI=1S/C5H5BrO2S2/c6-5-2-1-4(9-5)3-10(7)8/h1-2H,3H2,(H,7,8)/p-1
InChIKeyUDKHEWCEYGJEKR-UHFFFAOYSA-M
MW240.12 g/mol
LogP1.89
Rot. Bonds2

About (5-bromothiophen-2-yl)methanesulfinate

(5-bromothiophen-2-yl)methanesulfinate (PubChem CID 175264944) has the molecular formula C5H4BrO2S2- and a molecular weight of 240.12 g/mol. Its IUPAC name is (5-bromothiophen-2-yl)methanesulfinate.

Molecular Properties

Compound Name(5-bromothiophen-2-yl)methanesulfinate
PubChem CID175264944
Molecular FormulaC5H4BrO2S2-
Molecular Weight240.12 g/mol
Exact Mass238.88
IUPAC Name(5-bromothiophen-2-yl)methanesulfinate
SMILESO=S([O-])Cc1ccc(Br)s1
InChIInChI=1S/C5H5BrO2S2/c6-5-2-1-4(9-5)3-10(7)8/h1-2H,3H2,(H,7,8)/p-1
InChIKeyUDKHEWCEYGJEKR-UHFFFAOYSA-M
XLogP1.89
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.12
LogP ≤ 51.89
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

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4-[(5-bromothiophen-2-yl)methyl]benzoic acid
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(5-bromothiophen-2-yl)-nitromethanesulfinate
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Frequently Asked Questions

What is the IUPAC name of (5-bromothiophen-2-yl)methanesulfinate?
The IUPAC name of (5-bromothiophen-2-yl)methanesulfinate (CID 175264944) is (5-bromothiophen-2-yl)methanesulfinate.
What is the SMILES notation for (5-bromothiophen-2-yl)methanesulfinate?
The canonical SMILES for (5-bromothiophen-2-yl)methanesulfinate is O=S([O-])Cc1ccc(Br)s1.
What is the InChIKey of (5-bromothiophen-2-yl)methanesulfinate?
The InChIKey is UDKHEWCEYGJEKR-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H5BrO2S2/c6-5-2-1-4(9-5)3-10(7)8/h1-2H,3H2,(H,7,8)/p-1.
What are the key properties of (5-bromothiophen-2-yl)methanesulfinate?
(5-bromothiophen-2-yl)methanesulfinate has a molecular weight of 240.12 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromothiophen-2-yl)methanesulfinate is sourced from PubChem (CID 175264944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).