2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]acetic acid

C9H7BrF2O2S — CID 106262897

IUPAC2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1c(F)ccc(Br)c1F
InChIInChI=1S/C9H7BrF2O2S/c10-6-1-2-7(11)5(9(6)12)3-15-4-8(13)14/h1-2H,3-4H2,(H,13,14)
InChIKeyHPCLIXJLEDRYQI-UHFFFAOYSA-N
MW297.12 g/mol
LogP3.05
Rot. Bonds4

About 2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]acetic acid

2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]acetic acid (PubChem CID 106262897) has the molecular formula C9H7BrF2O2S and a molecular weight of 297.12 g/mol. Its IUPAC name is 2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]acetic acid
PubChem CID106262897
Molecular FormulaC9H7BrF2O2S
Molecular Weight297.12 g/mol
Exact Mass295.93
IUPAC Name2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1c(F)ccc(Br)c1F
InChIInChI=1S/C9H7BrF2O2S/c10-6-1-2-7(11)5(9(6)12)3-15-4-8(13)14/h1-2H,3-4H2,(H,13,14)
InChIKeyHPCLIXJLEDRYQI-UHFFFAOYSA-N
XLogP3.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.12
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-bromo-2,6-difluorophenyl)propanoic acid
CID 83402647
2-acetamido-3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]propanoic acid
CID 106262927
1-bromo-3-(2-chloroethylsulfanylmethyl)-2,4-difluorobenzene
CID 106274003
1-bromo-2,4-difluoro-3-(propylsulfanylmethyl)benzene
CID 106270117
2-[(3-bromo-2,6-difluorophenyl)methyl-(carboxymethyl)amino]acetic acid
CID 114165830
3-(3-bromo-2,6-difluorophenyl)-2-oxopropanoic acid
CID 130874083
2-(3-bromo-2,6-difluorophenyl)acetamide
CID 131036088
1-bromo-3-[(3,5-dimethylphenyl)methylsulfanylmethyl]-2,4-difluorobenzene
CID 106270278
4-(3-bromo-2,6-difluorophenyl)-2-methylbutanoic acid
CID 106273954
2-[(3-bromo-2,6-difluorophenyl)methylsulfanylmethyl]furan
CID 106270174
2-[(3-bromo-2,6-difluorophenyl)methylsulfonyl]-2-methylpropanoic acid
CID 106264100
1-amino-3-(3-bromo-2,6-difluorophenyl)propan-2-one
CID 106272455

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]acetic acid?
The IUPAC name of 2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]acetic acid (CID 106262897) is 2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]acetic acid?
The canonical SMILES for 2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]acetic acid is O=C(O)CSCc1c(F)ccc(Br)c1F.
What is the InChIKey of 2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]acetic acid?
The InChIKey is HPCLIXJLEDRYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF2O2S/c10-6-1-2-7(11)5(9(6)12)3-15-4-8(13)14/h1-2H,3-4H2,(H,13,14).
What are the key properties of 2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]acetic acid?
2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]acetic acid has a molecular weight of 297.12 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]acetic acid is sourced from PubChem (CID 106262897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).