3-[(2-bromo-4-fluorophenyl)methylsulfanyl]butanoic acid

C11H12BrFO2S — CID 66138492

IUPAC3-[(2-bromo-4-fluorophenyl)methylsulfanyl]butanoic acid
SMILESCC(CC(=O)O)SCc1ccc(F)cc1Br
InChIInChI=1S/C11H12BrFO2S/c1-7(4-11(14)15)16-6-8-2-3-9(13)5-10(8)12/h2-3,5,7H,4,6H2,1H3,(H,14,15)
InChIKeyIEFJPBVBRMWDHT-UHFFFAOYSA-N
MW307.18 g/mol
LogP3.68
Rot. Bonds5

About 3-[(2-bromo-4-fluorophenyl)methylsulfanyl]butanoic acid

3-[(2-bromo-4-fluorophenyl)methylsulfanyl]butanoic acid (PubChem CID 66138492) has the molecular formula C11H12BrFO2S and a molecular weight of 307.18 g/mol. Its IUPAC name is 3-[(2-bromo-4-fluorophenyl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name3-[(2-bromo-4-fluorophenyl)methylsulfanyl]butanoic acid
PubChem CID66138492
Molecular FormulaC11H12BrFO2S
Molecular Weight307.18 g/mol
Exact Mass305.97
IUPAC Name3-[(2-bromo-4-fluorophenyl)methylsulfanyl]butanoic acid
SMILESCC(CC(=O)O)SCc1ccc(F)cc1Br
InChIInChI=1S/C11H12BrFO2S/c1-7(4-11(14)15)16-6-8-2-3-9(13)5-10(8)12/h2-3,5,7H,4,6H2,1H3,(H,14,15)
InChIKeyIEFJPBVBRMWDHT-UHFFFAOYSA-N
XLogP3.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.18
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2,5-difluorophenyl)methylsulfanyl]butanoic acid
CID 66138963
3-[(2-chloro-5-fluorophenyl)methylsulfanyl]butanoic acid
CID 102615126
3-[(5-bromo-2-fluorophenyl)methylsulfanyl]butanoic acid
CID 66136471
3-[(4-chloro-2-fluorophenyl)methylsulfanyl]butanoic acid
CID 114847719
3-[(2-bromo-4-fluorophenyl)methylsulfonyl]butanoic acid
CID 66115474
1-[(2-bromo-4-fluorophenyl)methylsulfanyl]propan-2-amine
CID 66218498
3-bromo-4-(butan-2-ylsulfanylmethyl)benzoic acid
CID 102765686
1-(2-bromo-4-fluorophenyl)-4-methylhexan-2-one
CID 114967996
3-[(3,4-difluorophenyl)methylsulfanyl]butanoic acid
CID 82918744
2-[(2-bromo-4-fluorophenyl)methyl-propan-2-ylamino]acetic acid
CID 60838444
4-fluoro-2-(1-hydroxypropan-2-ylsulfanylmethyl)benzoic acid
CID 107908994
1-(2-bromo-4-fluorophenyl)-4,5,5-trimethylhexan-2-one
CID 114967990

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-fluorophenyl)methylsulfanyl]butanoic acid?
The IUPAC name of 3-[(2-bromo-4-fluorophenyl)methylsulfanyl]butanoic acid (CID 66138492) is 3-[(2-bromo-4-fluorophenyl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 3-[(2-bromo-4-fluorophenyl)methylsulfanyl]butanoic acid?
The canonical SMILES for 3-[(2-bromo-4-fluorophenyl)methylsulfanyl]butanoic acid is CC(CC(=O)O)SCc1ccc(F)cc1Br.
What is the InChIKey of 3-[(2-bromo-4-fluorophenyl)methylsulfanyl]butanoic acid?
The InChIKey is IEFJPBVBRMWDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFO2S/c1-7(4-11(14)15)16-6-8-2-3-9(13)5-10(8)12/h2-3,5,7H,4,6H2,1H3,(H,14,15).
What are the key properties of 3-[(2-bromo-4-fluorophenyl)methylsulfanyl]butanoic acid?
3-[(2-bromo-4-fluorophenyl)methylsulfanyl]butanoic acid has a molecular weight of 307.18 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4-fluorophenyl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 66138492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).