3-bromo-4-[2-(3-methylbutoxy)ethyl]thiolane

C11H21BrOS — CID 83191568

IUPAC3-bromo-4-[2-(3-methylbutoxy)ethyl]thiolane
SMILESCC(C)CCOCCC1CSCC1Br
InChIInChI=1S/C11H21BrOS/c1-9(2)3-5-13-6-4-10-7-14-8-11(10)12/h9-11H,3-8H2,1-2H3
InChIKeyGTMKYXXAWZLCQZ-UHFFFAOYSA-N
MW281.26 g/mol
LogP3.57
Rot. Bonds6

About 3-bromo-4-[2-(3-methylbutoxy)ethyl]thiolane

3-bromo-4-[2-(3-methylbutoxy)ethyl]thiolane (PubChem CID 83191568) has the molecular formula C11H21BrOS and a molecular weight of 281.26 g/mol. Its IUPAC name is 3-bromo-4-[2-(3-methylbutoxy)ethyl]thiolane.

Molecular Properties

Compound Name3-bromo-4-[2-(3-methylbutoxy)ethyl]thiolane
PubChem CID83191568
Molecular FormulaC11H21BrOS
Molecular Weight281.26 g/mol
Exact Mass280.05
IUPAC Name3-bromo-4-[2-(3-methylbutoxy)ethyl]thiolane
SMILESCC(C)CCOCCC1CSCC1Br
InChIInChI=1S/C11H21BrOS/c1-9(2)3-5-13-6-4-10-7-14-8-11(10)12/h9-11H,3-8H2,1-2H3
InChIKeyGTMKYXXAWZLCQZ-UHFFFAOYSA-N
XLogP3.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[2-(3-methylbutoxy)ethyl]thiolane?
The IUPAC name of 3-bromo-4-[2-(3-methylbutoxy)ethyl]thiolane (CID 83191568) is 3-bromo-4-[2-(3-methylbutoxy)ethyl]thiolane.
What is the SMILES notation for 3-bromo-4-[2-(3-methylbutoxy)ethyl]thiolane?
The canonical SMILES for 3-bromo-4-[2-(3-methylbutoxy)ethyl]thiolane is CC(C)CCOCCC1CSCC1Br.
What is the InChIKey of 3-bromo-4-[2-(3-methylbutoxy)ethyl]thiolane?
The InChIKey is GTMKYXXAWZLCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BrOS/c1-9(2)3-5-13-6-4-10-7-14-8-11(10)12/h9-11H,3-8H2,1-2H3.
What are the key properties of 3-bromo-4-[2-(3-methylbutoxy)ethyl]thiolane?
3-bromo-4-[2-(3-methylbutoxy)ethyl]thiolane has a molecular weight of 281.26 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[2-(3-methylbutoxy)ethyl]thiolane is sourced from PubChem (CID 83191568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).