2-[(3-bromo-4-fluorophenyl)sulfanylmethyl]-1,3-dioxolane

C10H10BrFO2S — CID 135227081

IUPAC2-[(3-bromo-4-fluorophenyl)sulfanylmethyl]-1,3-dioxolane
SMILESFc1ccc(SCC2OCCO2)cc1Br
InChIInChI=1S/C10H10BrFO2S/c11-8-5-7(1-2-9(8)12)15-6-10-13-3-4-14-10/h1-2,5,10H,3-4,6H2
InChIKeyDWMBIIMVPNUYFA-UHFFFAOYSA-N
MW293.16 g/mol
LogP3.05
Rot. Bonds3

About 2-[(3-bromo-4-fluorophenyl)sulfanylmethyl]-1,3-dioxolane

2-[(3-bromo-4-fluorophenyl)sulfanylmethyl]-1,3-dioxolane (PubChem CID 135227081) has the molecular formula C10H10BrFO2S and a molecular weight of 293.16 g/mol. Its IUPAC name is 2-[(3-bromo-4-fluorophenyl)sulfanylmethyl]-1,3-dioxolane.

Molecular Properties

Compound Name2-[(3-bromo-4-fluorophenyl)sulfanylmethyl]-1,3-dioxolane
PubChem CID135227081
Molecular FormulaC10H10BrFO2S
Molecular Weight293.16 g/mol
Exact Mass291.96
IUPAC Name2-[(3-bromo-4-fluorophenyl)sulfanylmethyl]-1,3-dioxolane
SMILESFc1ccc(SCC2OCCO2)cc1Br
InChIInChI=1S/C10H10BrFO2S/c11-8-5-7(1-2-9(8)12)15-6-10-13-3-4-14-10/h1-2,5,10H,3-4,6H2
InChIKeyDWMBIIMVPNUYFA-UHFFFAOYSA-N
XLogP3.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-fluorophenyl)sulfanylmethyl]-1,3-dioxolane?
The IUPAC name of 2-[(3-bromo-4-fluorophenyl)sulfanylmethyl]-1,3-dioxolane (CID 135227081) is 2-[(3-bromo-4-fluorophenyl)sulfanylmethyl]-1,3-dioxolane.
What is the SMILES notation for 2-[(3-bromo-4-fluorophenyl)sulfanylmethyl]-1,3-dioxolane?
The canonical SMILES for 2-[(3-bromo-4-fluorophenyl)sulfanylmethyl]-1,3-dioxolane is Fc1ccc(SCC2OCCO2)cc1Br.
What is the InChIKey of 2-[(3-bromo-4-fluorophenyl)sulfanylmethyl]-1,3-dioxolane?
The InChIKey is DWMBIIMVPNUYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrFO2S/c11-8-5-7(1-2-9(8)12)15-6-10-13-3-4-14-10/h1-2,5,10H,3-4,6H2.
What are the key properties of 2-[(3-bromo-4-fluorophenyl)sulfanylmethyl]-1,3-dioxolane?
2-[(3-bromo-4-fluorophenyl)sulfanylmethyl]-1,3-dioxolane has a molecular weight of 293.16 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-fluorophenyl)sulfanylmethyl]-1,3-dioxolane is sourced from PubChem (CID 135227081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).