3-(bromomethyl)-2-methyl-3-(2-methylsulfanylethyl)oxolane

C9H17BrOS — CID 114535959

IUPAC3-(bromomethyl)-2-methyl-3-(2-methylsulfanylethyl)oxolane
SMILESCSCCC1(CBr)CCOC1C
InChIInChI=1S/C9H17BrOS/c1-8-9(7-10,3-5-11-8)4-6-12-2/h8H,3-7H2,1-2H3
InChIKeyYSBDXHXKOKKQAB-UHFFFAOYSA-N
MW253.20 g/mol
LogP2.93
Rot. Bonds4

About 3-(bromomethyl)-2-methyl-3-(2-methylsulfanylethyl)oxolane

3-(bromomethyl)-2-methyl-3-(2-methylsulfanylethyl)oxolane (PubChem CID 114535959) has the molecular formula C9H17BrOS and a molecular weight of 253.20 g/mol. Its IUPAC name is 3-(bromomethyl)-2-methyl-3-(2-methylsulfanylethyl)oxolane.

Molecular Properties

Compound Name3-(bromomethyl)-2-methyl-3-(2-methylsulfanylethyl)oxolane
PubChem CID114535959
Molecular FormulaC9H17BrOS
Molecular Weight253.20 g/mol
Exact Mass252.02
IUPAC Name3-(bromomethyl)-2-methyl-3-(2-methylsulfanylethyl)oxolane
SMILESCSCCC1(CBr)CCOC1C
InChIInChI=1S/C9H17BrOS/c1-8-9(7-10,3-5-11-8)4-6-12-2/h8H,3-7H2,1-2H3
InChIKeyYSBDXHXKOKKQAB-UHFFFAOYSA-N
XLogP2.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.20
LogP ≤ 52.93
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 3-(bromomethyl)-2-methyl-3-(2-methylsulfanylethyl)oxolane?
The IUPAC name of 3-(bromomethyl)-2-methyl-3-(2-methylsulfanylethyl)oxolane (CID 114535959) is 3-(bromomethyl)-2-methyl-3-(2-methylsulfanylethyl)oxolane.
What is the SMILES notation for 3-(bromomethyl)-2-methyl-3-(2-methylsulfanylethyl)oxolane?
The canonical SMILES for 3-(bromomethyl)-2-methyl-3-(2-methylsulfanylethyl)oxolane is CSCCC1(CBr)CCOC1C.
What is the InChIKey of 3-(bromomethyl)-2-methyl-3-(2-methylsulfanylethyl)oxolane?
The InChIKey is YSBDXHXKOKKQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrOS/c1-8-9(7-10,3-5-11-8)4-6-12-2/h8H,3-7H2,1-2H3.
What are the key properties of 3-(bromomethyl)-2-methyl-3-(2-methylsulfanylethyl)oxolane?
3-(bromomethyl)-2-methyl-3-(2-methylsulfanylethyl)oxolane has a molecular weight of 253.20 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-2-methyl-3-(2-methylsulfanylethyl)oxolane is sourced from PubChem (CID 114535959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).