3-(3-bromo-2,2-dimethylpropyl)sulfanyl-2-methyloxolane

C10H19BrOS — CID 107746822

IUPAC3-(3-bromo-2,2-dimethylpropyl)sulfanyl-2-methyloxolane
SMILESCC1OCCC1SCC(C)(C)CBr
InChIInChI=1S/C10H19BrOS/c1-8-9(4-5-12-8)13-7-10(2,3)6-11/h8-9H,4-7H2,1-3H3
InChIKeyYGYOJEBBHGJKKI-UHFFFAOYSA-N
MW267.23 g/mol
LogP3.32
Rot. Bonds4

About 3-(3-bromo-2,2-dimethylpropyl)sulfanyl-2-methyloxolane

3-(3-bromo-2,2-dimethylpropyl)sulfanyl-2-methyloxolane (PubChem CID 107746822) has the molecular formula C10H19BrOS and a molecular weight of 267.23 g/mol. Its IUPAC name is 3-(3-bromo-2,2-dimethylpropyl)sulfanyl-2-methyloxolane.

Molecular Properties

Compound Name3-(3-bromo-2,2-dimethylpropyl)sulfanyl-2-methyloxolane
PubChem CID107746822
Molecular FormulaC10H19BrOS
Molecular Weight267.23 g/mol
Exact Mass266.03
IUPAC Name3-(3-bromo-2,2-dimethylpropyl)sulfanyl-2-methyloxolane
SMILESCC1OCCC1SCC(C)(C)CBr
InChIInChI=1S/C10H19BrOS/c1-8-9(4-5-12-8)13-7-10(2,3)6-11/h8-9H,4-7H2,1-3H3
InChIKeyYGYOJEBBHGJKKI-UHFFFAOYSA-N
XLogP3.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.23
LogP ≤ 53.32
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-2,2-dimethylpropyl)sulfanyl-2-methyloxolane?
The IUPAC name of 3-(3-bromo-2,2-dimethylpropyl)sulfanyl-2-methyloxolane (CID 107746822) is 3-(3-bromo-2,2-dimethylpropyl)sulfanyl-2-methyloxolane.
What is the SMILES notation for 3-(3-bromo-2,2-dimethylpropyl)sulfanyl-2-methyloxolane?
The canonical SMILES for 3-(3-bromo-2,2-dimethylpropyl)sulfanyl-2-methyloxolane is CC1OCCC1SCC(C)(C)CBr.
What is the InChIKey of 3-(3-bromo-2,2-dimethylpropyl)sulfanyl-2-methyloxolane?
The InChIKey is YGYOJEBBHGJKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrOS/c1-8-9(4-5-12-8)13-7-10(2,3)6-11/h8-9H,4-7H2,1-3H3.
What are the key properties of 3-(3-bromo-2,2-dimethylpropyl)sulfanyl-2-methyloxolane?
3-(3-bromo-2,2-dimethylpropyl)sulfanyl-2-methyloxolane has a molecular weight of 267.23 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2,2-dimethylpropyl)sulfanyl-2-methyloxolane is sourced from PubChem (CID 107746822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).