2-(3-bromothiophen-2-yl)sulfanylacetic acid

C6H5BrO2S2 — CID 19900755

IUPAC2-(3-bromothiophen-2-yl)sulfanylacetic acid
SMILESO=C(O)CSc1sccc1Br
InChIInChI=1S/C6H5BrO2S2/c7-4-1-2-10-6(4)11-3-5(8)9/h1-2H,3H2,(H,8,9)
InChIKeyITOVODCDDZJOOW-UHFFFAOYSA-N
MW253.14 g/mol
LogP2.69
Rot. Bonds3

About 2-(3-bromothiophen-2-yl)sulfanylacetic acid

2-(3-bromothiophen-2-yl)sulfanylacetic acid (PubChem CID 19900755) has the molecular formula C6H5BrO2S2 and a molecular weight of 253.14 g/mol. Its IUPAC name is 2-(3-bromothiophen-2-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(3-bromothiophen-2-yl)sulfanylacetic acid
PubChem CID19900755
Molecular FormulaC6H5BrO2S2
Molecular Weight253.14 g/mol
Exact Mass251.89
IUPAC Name2-(3-bromothiophen-2-yl)sulfanylacetic acid
SMILESO=C(O)CSc1sccc1Br
InChIInChI=1S/C6H5BrO2S2/c7-4-1-2-10-6(4)11-3-5(8)9/h1-2H,3H2,(H,8,9)
InChIKeyITOVODCDDZJOOW-UHFFFAOYSA-N
XLogP2.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromothiophen-2-yl)sulfanylacetic acid?
The IUPAC name of 2-(3-bromothiophen-2-yl)sulfanylacetic acid (CID 19900755) is 2-(3-bromothiophen-2-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(3-bromothiophen-2-yl)sulfanylacetic acid?
The canonical SMILES for 2-(3-bromothiophen-2-yl)sulfanylacetic acid is O=C(O)CSc1sccc1Br.
What is the InChIKey of 2-(3-bromothiophen-2-yl)sulfanylacetic acid?
The InChIKey is ITOVODCDDZJOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrO2S2/c7-4-1-2-10-6(4)11-3-5(8)9/h1-2H,3H2,(H,8,9).
What are the key properties of 2-(3-bromothiophen-2-yl)sulfanylacetic acid?
2-(3-bromothiophen-2-yl)sulfanylacetic acid has a molecular weight of 253.14 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromothiophen-2-yl)sulfanylacetic acid is sourced from PubChem (CID 19900755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).