3-[(5-bromo-2-fluorophenyl)methylsulfanyl]butanoic acid

C11H12BrFO2S — CID 66136471

IUPAC3-[(5-bromo-2-fluorophenyl)methylsulfanyl]butanoic acid
SMILESCC(CC(=O)O)SCc1cc(Br)ccc1F
InChIInChI=1S/C11H12BrFO2S/c1-7(4-11(14)15)16-6-8-5-9(12)2-3-10(8)13/h2-3,5,7H,4,6H2,1H3,(H,14,15)
InChIKeyXGMNGMMXRUQLMN-UHFFFAOYSA-N
MW307.18 g/mol
LogP3.68
Rot. Bonds5

About 3-[(5-bromo-2-fluorophenyl)methylsulfanyl]butanoic acid

3-[(5-bromo-2-fluorophenyl)methylsulfanyl]butanoic acid (PubChem CID 66136471) has the molecular formula C11H12BrFO2S and a molecular weight of 307.18 g/mol. Its IUPAC name is 3-[(5-bromo-2-fluorophenyl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name3-[(5-bromo-2-fluorophenyl)methylsulfanyl]butanoic acid
PubChem CID66136471
Molecular FormulaC11H12BrFO2S
Molecular Weight307.18 g/mol
Exact Mass305.97
IUPAC Name3-[(5-bromo-2-fluorophenyl)methylsulfanyl]butanoic acid
SMILESCC(CC(=O)O)SCc1cc(Br)ccc1F
InChIInChI=1S/C11H12BrFO2S/c1-7(4-11(14)15)16-6-8-5-9(12)2-3-10(8)13/h2-3,5,7H,4,6H2,1H3,(H,14,15)
InChIKeyXGMNGMMXRUQLMN-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-[(4-chloro-2-fluorophenyl)methylsulfanyl]butanoic acid
CID 114847719
3-[(2-bromo-4-fluorophenyl)methylsulfanyl]butanoic acid
CID 66138492
3-[(3,4-difluorophenyl)methylsulfanyl]butanoic acid
CID 82918744
3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 66138250
3-[(2-chloro-5-fluorophenyl)methylsulfanyl]butanoic acid
CID 102615126
3-[(3-chloro-2-fluorophenyl)methylsulfanyl]butanoic acid
CID 102855510
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid
CID 105354066
4-(5-bromo-2-fluorophenyl)-3-methylbutan-2-one
CID 60996788
3-(5-bromo-2-fluoroanilino)butanoic acid
CID 43555615
4-bromo-2-[(5-bromo-2-fluorophenyl)methylsulfanyl]benzoic acid
CID 115381798
3-amino-4-[(5-bromo-2-fluorophenyl)methylamino]butanoic acid
CID 115241706

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-fluorophenyl)methylsulfanyl]butanoic acid?
The IUPAC name of 3-[(5-bromo-2-fluorophenyl)methylsulfanyl]butanoic acid (CID 66136471) is 3-[(5-bromo-2-fluorophenyl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 3-[(5-bromo-2-fluorophenyl)methylsulfanyl]butanoic acid?
The canonical SMILES for 3-[(5-bromo-2-fluorophenyl)methylsulfanyl]butanoic acid is CC(CC(=O)O)SCc1cc(Br)ccc1F.
What is the InChIKey of 3-[(5-bromo-2-fluorophenyl)methylsulfanyl]butanoic acid?
The InChIKey is XGMNGMMXRUQLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFO2S/c1-7(4-11(14)15)16-6-8-5-9(12)2-3-10(8)13/h2-3,5,7H,4,6H2,1H3,(H,14,15).
What are the key properties of 3-[(5-bromo-2-fluorophenyl)methylsulfanyl]butanoic acid?
3-[(5-bromo-2-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-[(5-bromo-2-fluorophenyl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 66136471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).