2-bromo-5-[(5-chlorothiophen-2-yl)methylsulfinyl]benzoic acid

C12H8BrClO3S2 — CID 113371569

IUPAC2-bromo-5-[(5-chlorothiophen-2-yl)methylsulfinyl]benzoic acid
SMILESO=C(O)c1cc(S(=O)Cc2ccc(Cl)s2)ccc1Br
InChIInChI=1S/C12H8BrClO3S2/c13-10-3-2-8(5-9(10)12(15)16)19(17)6-7-1-4-11(14)18-7/h1-5H,6H2,(H,15,16)
InChIKeyGWORFCGTJOBLPU-UHFFFAOYSA-N
MW379.68 g/mol
LogP4.17
Rot. Bonds4

About 2-bromo-5-[(5-chlorothiophen-2-yl)methylsulfinyl]benzoic acid

2-bromo-5-[(5-chlorothiophen-2-yl)methylsulfinyl]benzoic acid (PubChem CID 113371569) has the molecular formula C12H8BrClO3S2 and a molecular weight of 379.68 g/mol. Its IUPAC name is 2-bromo-5-[(5-chlorothiophen-2-yl)methylsulfinyl]benzoic acid.

Molecular Properties

Compound Name2-bromo-5-[(5-chlorothiophen-2-yl)methylsulfinyl]benzoic acid
PubChem CID113371569
Molecular FormulaC12H8BrClO3S2
Molecular Weight379.68 g/mol
Exact Mass377.88
IUPAC Name2-bromo-5-[(5-chlorothiophen-2-yl)methylsulfinyl]benzoic acid
SMILESO=C(O)c1cc(S(=O)Cc2ccc(Cl)s2)ccc1Br
InChIInChI=1S/C12H8BrClO3S2/c13-10-3-2-8(5-9(10)12(15)16)19(17)6-7-1-4-11(14)18-7/h1-5H,6H2,(H,15,16)
InChIKeyGWORFCGTJOBLPU-UHFFFAOYSA-N
XLogP4.17
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.68
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-chlorothiophen-2-yl)methylsulfinyl]benzoic acid
CID 54883405
2-bromo-5-[(5-chlorothiophen-2-yl)methylsulfonyl]benzoic acid
CID 43323160
2-bromo-5-(2-pyrrolidin-1-ylethylsulfinyl)benzoic acid
CID 114015206
2-bromo-5-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]benzoic acid
CID 103013349
2-bromo-5-[3-(2-methoxyethoxy)propylsulfinyl]benzoic acid
CID 103411648
4-[(5-chlorothiophen-2-yl)methylsulfinyl]-3,5-difluoroaniline
CID 61369438
2-bromo-6-[(5-chlorothiophen-2-yl)methylamino]benzoic acid
CID 114888267
2-chloro-5-[(4-methyl-1,3-thiazol-2-yl)methylsulfinyl]benzoic acid
CID 113371867
2-[(5-chlorothiophen-2-yl)methylsulfinyl]-3-methylbutanoic acid
CID 105355772
5-bromo-2-[(5-chlorothiophen-2-yl)methyl-methylamino]pyridine-3-carboxylic acid
CID 62000773
2-chloro-5-[(1-methylpyrazol-3-yl)methylsulfinyl]benzoic acid
CID 113371874
5-[(5-chloro-2-fluorophenyl)methylsulfinyl]-2-methylbenzoic acid
CID 103049333

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(5-chlorothiophen-2-yl)methylsulfinyl]benzoic acid?
The IUPAC name of 2-bromo-5-[(5-chlorothiophen-2-yl)methylsulfinyl]benzoic acid (CID 113371569) is 2-bromo-5-[(5-chlorothiophen-2-yl)methylsulfinyl]benzoic acid.
What is the SMILES notation for 2-bromo-5-[(5-chlorothiophen-2-yl)methylsulfinyl]benzoic acid?
The canonical SMILES for 2-bromo-5-[(5-chlorothiophen-2-yl)methylsulfinyl]benzoic acid is O=C(O)c1cc(S(=O)Cc2ccc(Cl)s2)ccc1Br.
What is the InChIKey of 2-bromo-5-[(5-chlorothiophen-2-yl)methylsulfinyl]benzoic acid?
The InChIKey is GWORFCGTJOBLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClO3S2/c13-10-3-2-8(5-9(10)12(15)16)19(17)6-7-1-4-11(14)18-7/h1-5H,6H2,(H,15,16).
What are the key properties of 2-bromo-5-[(5-chlorothiophen-2-yl)methylsulfinyl]benzoic acid?
2-bromo-5-[(5-chlorothiophen-2-yl)methylsulfinyl]benzoic acid has a molecular weight of 379.68 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(5-chlorothiophen-2-yl)methylsulfinyl]benzoic acid is sourced from PubChem (CID 113371569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).