2-(4-bromophenyl)-2-methyl-1,3-oxathiolane

C10H11BrOS — CID 548298

IUPAC2-(4-bromophenyl)-2-methyl-1,3-oxathiolane
SMILESCC1(c2ccc(Br)cc2)OCCS1
InChIInChI=1S/C10H11BrOS/c1-10(12-6-7-13-10)8-2-4-9(11)5-3-8/h2-5H,6-7H2,1H3
InChIKeyZQSRABCBJCALML-UHFFFAOYSA-N
MW259.17 g/mol
LogP3.39
Rot. Bonds1

About 2-(4-bromophenyl)-2-methyl-1,3-oxathiolane

2-(4-bromophenyl)-2-methyl-1,3-oxathiolane (PubChem CID 548298) has the molecular formula C10H11BrOS and a molecular weight of 259.17 g/mol. Its IUPAC name is 2-(4-bromophenyl)-2-methyl-1,3-oxathiolane.

Molecular Properties

Compound Name2-(4-bromophenyl)-2-methyl-1,3-oxathiolane
PubChem CID548298
Molecular FormulaC10H11BrOS
Molecular Weight259.17 g/mol
Exact Mass257.97
IUPAC Name2-(4-bromophenyl)-2-methyl-1,3-oxathiolane
SMILESCC1(c2ccc(Br)cc2)OCCS1
InChIInChI=1S/C10H11BrOS/c1-10(12-6-7-13-10)8-2-4-9(11)5-3-8/h2-5H,6-7H2,1H3
InChIKeyZQSRABCBJCALML-UHFFFAOYSA-N
XLogP3.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.17
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-2-methyl-1,3-oxathiolane?
The IUPAC name of 2-(4-bromophenyl)-2-methyl-1,3-oxathiolane (CID 548298) is 2-(4-bromophenyl)-2-methyl-1,3-oxathiolane.
What is the SMILES notation for 2-(4-bromophenyl)-2-methyl-1,3-oxathiolane?
The canonical SMILES for 2-(4-bromophenyl)-2-methyl-1,3-oxathiolane is CC1(c2ccc(Br)cc2)OCCS1.
What is the InChIKey of 2-(4-bromophenyl)-2-methyl-1,3-oxathiolane?
The InChIKey is ZQSRABCBJCALML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrOS/c1-10(12-6-7-13-10)8-2-4-9(11)5-3-8/h2-5H,6-7H2,1H3.
What are the key properties of 2-(4-bromophenyl)-2-methyl-1,3-oxathiolane?
2-(4-bromophenyl)-2-methyl-1,3-oxathiolane has a molecular weight of 259.17 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-2-methyl-1,3-oxathiolane is sourced from PubChem (CID 548298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).