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

C12H9BrF2OS — CID 106270313

IUPAC3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-2-methylfuran
SMILESCc1occc1SCc1c(F)ccc(Br)c1F
InChIInChI=1S/C12H9BrF2OS/c1-7-11(4-5-16-7)17-6-8-10(14)3-2-9(13)12(8)15/h2-5H,6H2,1H3
InChIKeyPKYMZAHICMYZAG-UHFFFAOYSA-N
MW319.17 g/mol
LogP4.92
Rot. Bonds3

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

3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-2-methylfuran (PubChem CID 106270313) has the molecular formula C12H9BrF2OS and a molecular weight of 319.17 g/mol. Its IUPAC name is 3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-2-methylfuran.

Molecular Properties

Compound Name3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-2-methylfuran
PubChem CID106270313
Molecular FormulaC12H9BrF2OS
Molecular Weight319.17 g/mol
Exact Mass317.95
IUPAC Name3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-2-methylfuran
SMILESCc1occc1SCc1c(F)ccc(Br)c1F
InChIInChI=1S/C12H9BrF2OS/c1-7-11(4-5-16-7)17-6-8-10(14)3-2-9(13)12(8)15/h2-5H,6H2,1H3
InChIKeyPKYMZAHICMYZAG-UHFFFAOYSA-N
XLogP4.92
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.17
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-6-methylaniline
CID 106264276
1-bromo-3-[(3,5-dimethylphenyl)methylsulfanylmethyl]-2,4-difluorobenzene
CID 106270278
2-[(3-bromo-2,6-difluorophenyl)methylsulfanylmethyl]furan
CID 106270174
1-bromo-2,4-difluoro-3-(propylsulfanylmethyl)benzene
CID 106270117
2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]propan-1-amine
CID 106264259
3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]butan-2-ol
CID 106264831
1-bromo-2,4-difluoro-3-[(3-methoxyphenyl)sulfanylmethyl]benzene
CID 114166557
3-bromo-5-[(2-methylfuran-3-yl)sulfanylmethyl]pyridine
CID 104922705
3-bromo-5-[(2-methylfuran-3-yl)sulfanylmethyl]aniline
CID 107779903
3-(3-bromo-2,6-difluorophenyl)-N-methylpropan-1-amine
CID 106943498
1-bromo-3-(2-chloroethylsulfanylmethyl)-2,4-difluorobenzene
CID 106274003
4-(3-bromo-2,6-difluorophenyl)butan-2-amine
CID 106943489

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-2-methylfuran?
The IUPAC name of 3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-2-methylfuran (CID 106270313) is 3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-2-methylfuran.
What is the SMILES notation for 3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-2-methylfuran?
The canonical SMILES for 3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-2-methylfuran is Cc1occc1SCc1c(F)ccc(Br)c1F.
What is the InChIKey of 3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-2-methylfuran?
The InChIKey is PKYMZAHICMYZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF2OS/c1-7-11(4-5-16-7)17-6-8-10(14)3-2-9(13)12(8)15/h2-5H,6H2,1H3.
What are the key properties of 3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-2-methylfuran?
3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-2-methylfuran has a molecular weight of 319.17 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-2-methylfuran is sourced from PubChem (CID 106270313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).