3-[(5-bromothiophen-2-yl)methylsulfanyl]-4-fluorobenzoic acid

C12H8BrFO2S2 — CID 80557152

IUPAC3-[(5-bromothiophen-2-yl)methylsulfanyl]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(SCc2ccc(Br)s2)c1
InChIInChI=1S/C12H8BrFO2S2/c13-11-4-2-8(18-11)6-17-10-5-7(12(15)16)1-3-9(10)14/h1-5H,6H2,(H,15,16)
InChIKeyDQFSWABMDACISS-UHFFFAOYSA-N
MW347.23 g/mol
LogP4.64
Rot. Bonds4

About 3-[(5-bromothiophen-2-yl)methylsulfanyl]-4-fluorobenzoic acid

3-[(5-bromothiophen-2-yl)methylsulfanyl]-4-fluorobenzoic acid (PubChem CID 80557152) has the molecular formula C12H8BrFO2S2 and a molecular weight of 347.23 g/mol. Its IUPAC name is 3-[(5-bromothiophen-2-yl)methylsulfanyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(5-bromothiophen-2-yl)methylsulfanyl]-4-fluorobenzoic acid
PubChem CID80557152
Molecular FormulaC12H8BrFO2S2
Molecular Weight347.23 g/mol
Exact Mass345.91
IUPAC Name3-[(5-bromothiophen-2-yl)methylsulfanyl]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(SCc2ccc(Br)s2)c1
InChIInChI=1S/C12H8BrFO2S2/c13-11-4-2-8(18-11)6-17-10-5-7(12(15)16)1-3-9(10)14/h1-5H,6H2,(H,15,16)
InChIKeyDQFSWABMDACISS-UHFFFAOYSA-N
XLogP4.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-fluorobenzoic acid
CID 80557026
4-fluoro-3-(furan-3-ylmethylsulfanyl)benzoic acid
CID 83172369
3-(2-bromoprop-2-enylsulfanyl)-4-fluorobenzoic acid
CID 80556427
3-[(2,3-difluorophenyl)methylsulfanyl]-4-fluorobenzoic acid
CID 80556469
4-fluoro-3-[(2-methylphenyl)methylsulfanyl]benzoic acid
CID 80557072
3-[(4-chloro-2-pyridinyl)methylsulfanyl]-4-fluorobenzoic acid
CID 80557227
3-(2-chloroprop-2-enylsulfanyl)-4-fluorobenzoic acid
CID 80557243
4-fluoro-3-[(4-nitrophenyl)methylsulfanyl]benzoic acid
CID 80555047
4-fluoro-3-[(2-nitrophenyl)methylsulfanyl]benzoic acid
CID 80555186
4-fluoro-3-[(2-methoxy-3-pyridinyl)methylsulfanyl]benzoic acid
CID 80557146
1-(3-bromo-4-fluorophenyl)-2-(5-bromothiophen-2-yl)ethanone
CID 82809288
4-fluoro-3-[2-(trifluoromethoxy)ethylsulfanyl]benzoic acid
CID 80557090

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromothiophen-2-yl)methylsulfanyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[(5-bromothiophen-2-yl)methylsulfanyl]-4-fluorobenzoic acid (CID 80557152) is 3-[(5-bromothiophen-2-yl)methylsulfanyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(5-bromothiophen-2-yl)methylsulfanyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(5-bromothiophen-2-yl)methylsulfanyl]-4-fluorobenzoic acid is O=C(O)c1ccc(F)c(SCc2ccc(Br)s2)c1.
What is the InChIKey of 3-[(5-bromothiophen-2-yl)methylsulfanyl]-4-fluorobenzoic acid?
The InChIKey is DQFSWABMDACISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrFO2S2/c13-11-4-2-8(18-11)6-17-10-5-7(12(15)16)1-3-9(10)14/h1-5H,6H2,(H,15,16).
What are the key properties of 3-[(5-bromothiophen-2-yl)methylsulfanyl]-4-fluorobenzoic acid?
3-[(5-bromothiophen-2-yl)methylsulfanyl]-4-fluorobenzoic acid has a molecular weight of 347.23 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromothiophen-2-yl)methylsulfanyl]-4-fluorobenzoic acid is sourced from PubChem (CID 80557152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).