5-bromo-1-(2-ethylsulfanylethoxy)-2,3-difluorobenzene

C10H11BrF2OS — CID 107098538

IUPAC5-bromo-1-(2-ethylsulfanylethoxy)-2,3-difluorobenzene
SMILESCCSCCOc1cc(Br)cc(F)c1F
InChIInChI=1S/C10H11BrF2OS/c1-2-15-4-3-14-9-6-7(11)5-8(12)10(9)13/h5-6H,2-4H2,1H3
InChIKeyBICAFUXTBNPNLR-UHFFFAOYSA-N
MW297.16 g/mol
LogP3.86
Rot. Bonds5

About 5-bromo-1-(2-ethylsulfanylethoxy)-2,3-difluorobenzene

5-bromo-1-(2-ethylsulfanylethoxy)-2,3-difluorobenzene (PubChem CID 107098538) has the molecular formula C10H11BrF2OS and a molecular weight of 297.16 g/mol. Its IUPAC name is 5-bromo-1-(2-ethylsulfanylethoxy)-2,3-difluorobenzene.

Molecular Properties

Compound Name5-bromo-1-(2-ethylsulfanylethoxy)-2,3-difluorobenzene
PubChem CID107098538
Molecular FormulaC10H11BrF2OS
Molecular Weight297.16 g/mol
Exact Mass295.97
IUPAC Name5-bromo-1-(2-ethylsulfanylethoxy)-2,3-difluorobenzene
SMILESCCSCCOc1cc(Br)cc(F)c1F
InChIInChI=1S/C10H11BrF2OS/c1-2-15-4-3-14-9-6-7(11)5-8(12)10(9)13/h5-6H,2-4H2,1H3
InChIKeyBICAFUXTBNPNLR-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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Related Compounds

3-Bromophenetole
CID 75867
1-Bromo-3-isopropoxybenzene
CID 3260801
2-(3-Bromophenoxy)ethyl thiocyanate
CID 10491403
([3-(4-Bromophenoxy)propyl]sulfanyl)formonitrile
CID 2232519
((4-(4-Bromophenoxy)butyl)sulfanyl)formonitrile
CID 2232532
2-(2-Bromophenoxy)ethyl thiocyanate
CID 11043423
5-Bromo-1,2-difluoro-3-methoxybenzene
CID 2773288
3-Bromo-5-fluoroanisole
CID 10822094
4-Bromo-2-fluoro-1-propoxybenzene
CID 14618247
1-Bromo-3-((2-methylprop-2-en-1-yl)oxy)benzene
CID 15816719
1-Bromo-4-ethoxy-2-fluorobenzene
CID 21995743
4-Bromo-2-fluoro-1-(pentyloxy)benzene
CID 22717520

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(2-ethylsulfanylethoxy)-2,3-difluorobenzene?
The IUPAC name of 5-bromo-1-(2-ethylsulfanylethoxy)-2,3-difluorobenzene (CID 107098538) is 5-bromo-1-(2-ethylsulfanylethoxy)-2,3-difluorobenzene.
What is the SMILES notation for 5-bromo-1-(2-ethylsulfanylethoxy)-2,3-difluorobenzene?
The canonical SMILES for 5-bromo-1-(2-ethylsulfanylethoxy)-2,3-difluorobenzene is CCSCCOc1cc(Br)cc(F)c1F.
What is the InChIKey of 5-bromo-1-(2-ethylsulfanylethoxy)-2,3-difluorobenzene?
The InChIKey is BICAFUXTBNPNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF2OS/c1-2-15-4-3-14-9-6-7(11)5-8(12)10(9)13/h5-6H,2-4H2,1H3.
What are the key properties of 5-bromo-1-(2-ethylsulfanylethoxy)-2,3-difluorobenzene?
5-bromo-1-(2-ethylsulfanylethoxy)-2,3-difluorobenzene 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-ethylsulfanylethoxy)-2,3-difluorobenzene is sourced from PubChem (CID 107098538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).