5-bromo-1,2-difluoro-3-(2-methylsulfanylethoxy)benzene

C9H9BrF2OS — CID 105400809

IUPAC5-bromo-1,2-difluoro-3-(2-methylsulfanylethoxy)benzene
SMILESCSCCOc1cc(Br)cc(F)c1F
InChIInChI=1S/C9H9BrF2OS/c1-14-3-2-13-8-5-6(10)4-7(11)9(8)12/h4-5H,2-3H2,1H3
InChIKeyCWTRRBLSRVVDHO-UHFFFAOYSA-N
MW283.14 g/mol
LogP3.47
Rot. Bonds4

About 5-bromo-1,2-difluoro-3-(2-methylsulfanylethoxy)benzene

5-bromo-1,2-difluoro-3-(2-methylsulfanylethoxy)benzene (PubChem CID 105400809) has the molecular formula C9H9BrF2OS and a molecular weight of 283.14 g/mol. Its IUPAC name is 5-bromo-1,2-difluoro-3-(2-methylsulfanylethoxy)benzene.

Molecular Properties

Compound Name5-bromo-1,2-difluoro-3-(2-methylsulfanylethoxy)benzene
PubChem CID105400809
Molecular FormulaC9H9BrF2OS
Molecular Weight283.14 g/mol
Exact Mass281.95
IUPAC Name5-bromo-1,2-difluoro-3-(2-methylsulfanylethoxy)benzene
SMILESCSCCOc1cc(Br)cc(F)c1F
InChIInChI=1S/C9H9BrF2OS/c1-14-3-2-13-8-5-6(10)4-7(11)9(8)12/h4-5H,2-3H2,1H3
InChIKeyCWTRRBLSRVVDHO-UHFFFAOYSA-N
XLogP3.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.14
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,2-difluoro-3-(2-methylsulfanylethoxy)benzene?
The IUPAC name of 5-bromo-1,2-difluoro-3-(2-methylsulfanylethoxy)benzene (CID 105400809) is 5-bromo-1,2-difluoro-3-(2-methylsulfanylethoxy)benzene.
What is the SMILES notation for 5-bromo-1,2-difluoro-3-(2-methylsulfanylethoxy)benzene?
The canonical SMILES for 5-bromo-1,2-difluoro-3-(2-methylsulfanylethoxy)benzene is CSCCOc1cc(Br)cc(F)c1F.
What is the InChIKey of 5-bromo-1,2-difluoro-3-(2-methylsulfanylethoxy)benzene?
The InChIKey is CWTRRBLSRVVDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF2OS/c1-14-3-2-13-8-5-6(10)4-7(11)9(8)12/h4-5H,2-3H2,1H3.
What are the key properties of 5-bromo-1,2-difluoro-3-(2-methylsulfanylethoxy)benzene?
5-bromo-1,2-difluoro-3-(2-methylsulfanylethoxy)benzene has a molecular weight of 283.14 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,2-difluoro-3-(2-methylsulfanylethoxy)benzene is sourced from PubChem (CID 105400809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).