3-(3-bromo-2-methylpropyl)sulfanyl-2-methyloxolane

C9H17BrOS — CID 107746814

IUPAC3-(3-bromo-2-methylpropyl)sulfanyl-2-methyloxolane
SMILESCC(CBr)CSC1CCOC1C
InChIInChI=1S/C9H17BrOS/c1-7(5-10)6-12-9-3-4-11-8(9)2/h7-9H,3-6H2,1-2H3
InChIKeyZOQJPBFHJMGQPV-UHFFFAOYSA-N
MW253.20 g/mol
LogP2.93
Rot. Bonds4

About 3-(3-bromo-2-methylpropyl)sulfanyl-2-methyloxolane

3-(3-bromo-2-methylpropyl)sulfanyl-2-methyloxolane (PubChem CID 107746814) has the molecular formula C9H17BrOS and a molecular weight of 253.20 g/mol. Its IUPAC name is 3-(3-bromo-2-methylpropyl)sulfanyl-2-methyloxolane.

Molecular Properties

Compound Name3-(3-bromo-2-methylpropyl)sulfanyl-2-methyloxolane
PubChem CID107746814
Molecular FormulaC9H17BrOS
Molecular Weight253.20 g/mol
Exact Mass252.02
IUPAC Name3-(3-bromo-2-methylpropyl)sulfanyl-2-methyloxolane
SMILESCC(CBr)CSC1CCOC1C
InChIInChI=1S/C9H17BrOS/c1-7(5-10)6-12-9-3-4-11-8(9)2/h7-9H,3-6H2,1-2H3
InChIKeyZOQJPBFHJMGQPV-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-(3-bromo-2-methylpropyl)sulfanyl-2-methyloxolane?
The IUPAC name of 3-(3-bromo-2-methylpropyl)sulfanyl-2-methyloxolane (CID 107746814) is 3-(3-bromo-2-methylpropyl)sulfanyl-2-methyloxolane.
What is the SMILES notation for 3-(3-bromo-2-methylpropyl)sulfanyl-2-methyloxolane?
The canonical SMILES for 3-(3-bromo-2-methylpropyl)sulfanyl-2-methyloxolane is CC(CBr)CSC1CCOC1C.
What is the InChIKey of 3-(3-bromo-2-methylpropyl)sulfanyl-2-methyloxolane?
The InChIKey is ZOQJPBFHJMGQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrOS/c1-7(5-10)6-12-9-3-4-11-8(9)2/h7-9H,3-6H2,1-2H3.
What are the key properties of 3-(3-bromo-2-methylpropyl)sulfanyl-2-methyloxolane?
3-(3-bromo-2-methylpropyl)sulfanyl-2-methyloxolane 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-(3-bromo-2-methylpropyl)sulfanyl-2-methyloxolane is sourced from PubChem (CID 107746814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).