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

C10H11BrF2OS — CID 107098846

IUPAC5-bromo-1,2-difluoro-3-(3-methylsulfanylpropoxy)benzene
SMILESCSCCCOc1cc(Br)cc(F)c1F
InChIInChI=1S/C10H11BrF2OS/c1-15-4-2-3-14-9-6-7(11)5-8(12)10(9)13/h5-6H,2-4H2,1H3
InChIKeyMMZNUNWQSANTGJ-UHFFFAOYSA-N
MW297.16 g/mol
LogP3.86
Rot. Bonds5

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

5-bromo-1,2-difluoro-3-(3-methylsulfanylpropoxy)benzene (PubChem CID 107098846) has the molecular formula C10H11BrF2OS and a molecular weight of 297.16 g/mol. Its IUPAC name is 5-bromo-1,2-difluoro-3-(3-methylsulfanylpropoxy)benzene.

Molecular Properties

Compound Name5-bromo-1,2-difluoro-3-(3-methylsulfanylpropoxy)benzene
PubChem CID107098846
Molecular FormulaC10H11BrF2OS
Molecular Weight297.16 g/mol
Exact Mass295.97
IUPAC Name5-bromo-1,2-difluoro-3-(3-methylsulfanylpropoxy)benzene
SMILESCSCCCOc1cc(Br)cc(F)c1F
InChIInChI=1S/C10H11BrF2OS/c1-15-4-2-3-14-9-6-7(11)5-8(12)10(9)13/h5-6H,2-4H2,1H3
InChIKeyMMZNUNWQSANTGJ-UHFFFAOYSA-N
XLogP3.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.16
LogP ≤ 53.86
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-(3-methylsulfanylpropoxy)benzene?
The IUPAC name of 5-bromo-1,2-difluoro-3-(3-methylsulfanylpropoxy)benzene (CID 107098846) is 5-bromo-1,2-difluoro-3-(3-methylsulfanylpropoxy)benzene.
What is the SMILES notation for 5-bromo-1,2-difluoro-3-(3-methylsulfanylpropoxy)benzene?
The canonical SMILES for 5-bromo-1,2-difluoro-3-(3-methylsulfanylpropoxy)benzene is CSCCCOc1cc(Br)cc(F)c1F.
What is the InChIKey of 5-bromo-1,2-difluoro-3-(3-methylsulfanylpropoxy)benzene?
The InChIKey is MMZNUNWQSANTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF2OS/c1-15-4-2-3-14-9-6-7(11)5-8(12)10(9)13/h5-6H,2-4H2,1H3.
What are the key properties of 5-bromo-1,2-difluoro-3-(3-methylsulfanylpropoxy)benzene?
5-bromo-1,2-difluoro-3-(3-methylsulfanylpropoxy)benzene has a molecular weight of 297.16 g/mol, XLogP of 3.86, 5 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-(3-methylsulfanylpropoxy)benzene is sourced from PubChem (CID 107098846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).