1-(2-bromo-1-methoxyethyl)-3-(trifluoromethylsulfanyl)benzene

C10H10BrF3OS — CID 154100789

IUPAC1-(2-bromo-1-methoxyethyl)-3-(trifluoromethylsulfanyl)benzene
SMILESCOC(CBr)c1cccc(SC(F)(F)F)c1
InChIInChI=1S/C10H10BrF3OS/c1-15-9(6-11)7-3-2-4-8(5-7)16-10(12,13)14/h2-5,9H,6H2,1H3
InChIKeyIEGSWBSVHGUFAX-UHFFFAOYSA-N
MW315.15 g/mol
LogP4.38
Rot. Bonds4

About 1-(2-bromo-1-methoxyethyl)-3-(trifluoromethylsulfanyl)benzene

1-(2-bromo-1-methoxyethyl)-3-(trifluoromethylsulfanyl)benzene (PubChem CID 154100789) has the molecular formula C10H10BrF3OS and a molecular weight of 315.15 g/mol. Its IUPAC name is 1-(2-bromo-1-methoxyethyl)-3-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name1-(2-bromo-1-methoxyethyl)-3-(trifluoromethylsulfanyl)benzene
PubChem CID154100789
Molecular FormulaC10H10BrF3OS
Molecular Weight315.15 g/mol
Exact Mass313.96
IUPAC Name1-(2-bromo-1-methoxyethyl)-3-(trifluoromethylsulfanyl)benzene
SMILESCOC(CBr)c1cccc(SC(F)(F)F)c1
InChIInChI=1S/C10H10BrF3OS/c1-15-9(6-11)7-3-2-4-8(5-7)16-10(12,13)14/h2-5,9H,6H2,1H3
InChIKeyIEGSWBSVHGUFAX-UHFFFAOYSA-N
XLogP4.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.15
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-1-methoxyethyl)-3-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 1-(2-bromo-1-methoxyethyl)-3-(trifluoromethylsulfanyl)benzene (CID 154100789) is 1-(2-bromo-1-methoxyethyl)-3-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 1-(2-bromo-1-methoxyethyl)-3-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 1-(2-bromo-1-methoxyethyl)-3-(trifluoromethylsulfanyl)benzene is COC(CBr)c1cccc(SC(F)(F)F)c1.
What is the InChIKey of 1-(2-bromo-1-methoxyethyl)-3-(trifluoromethylsulfanyl)benzene?
The InChIKey is IEGSWBSVHGUFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrF3OS/c1-15-9(6-11)7-3-2-4-8(5-7)16-10(12,13)14/h2-5,9H,6H2,1H3.
What are the key properties of 1-(2-bromo-1-methoxyethyl)-3-(trifluoromethylsulfanyl)benzene?
1-(2-bromo-1-methoxyethyl)-3-(trifluoromethylsulfanyl)benzene has a molecular weight of 315.15 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-1-methoxyethyl)-3-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 154100789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).