3-bromo-4-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]thiolane

C14H27BrO3S — CID 104565977

IUPAC3-bromo-4-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]thiolane
SMILESCCCCOCCOCCOCCC1CSCC1Br
InChIInChI=1S/C14H27BrO3S/c1-2-3-5-16-7-9-18-10-8-17-6-4-13-11-19-12-14(13)15/h13-14H,2-12H2,1H3
InChIKeyCLQAFOLLSRCPIW-UHFFFAOYSA-N
MW355.34 g/mol
LogP3.35
Rot. Bonds12

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

3-bromo-4-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]thiolane (PubChem CID 104565977) has the molecular formula C14H27BrO3S and a molecular weight of 355.34 g/mol. Its IUPAC name is 3-bromo-4-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]thiolane.

Molecular Properties

Compound Name3-bromo-4-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]thiolane
PubChem CID104565977
Molecular FormulaC14H27BrO3S
Molecular Weight355.34 g/mol
Exact Mass354.09
IUPAC Name3-bromo-4-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]thiolane
SMILESCCCCOCCOCCOCCC1CSCC1Br
InChIInChI=1S/C14H27BrO3S/c1-2-3-5-16-7-9-18-10-8-17-6-4-13-11-19-12-14(13)15/h13-14H,2-12H2,1H3
InChIKeyCLQAFOLLSRCPIW-UHFFFAOYSA-N
XLogP3.35
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Bromo-4-(2-propan-2-yloxyethyl)thiolane
CID 83190188
3-Bromo-4-(3-ethoxypropyl)thiolane
CID 83190536
3-Bromo-4-(2-butoxyethyl)thiolane
CID 83190635
3-Bromo-4-(2-ethoxyethyl)thiolane
CID 83191067
3-Bromo-4-[2-(2-methoxyethoxy)ethyl]thiolane
CID 83191365
3-Bromo-4-(2-methoxyethyl)thiolane
CID 83191563
3-Bromo-4-[2-(3-methylbutoxy)ethyl]thiolane
CID 83191568
3-Bromo-4-[2-(3-methoxypropoxy)ethyl]thiolane
CID 103182555
3-Bromo-4-[3-(2-methoxyethoxy)propyl]thiolane
CID 103411922
3-Bromo-4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]thiolane
CID 104565978
3-Bromo-4-(2-propoxyethyl)thiolane
CID 106456064
3-Bromo-4-[2-(2-methylpropoxy)ethyl]thiolane
CID 106456065

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]thiolane?
The IUPAC name of 3-bromo-4-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]thiolane (CID 104565977) is 3-bromo-4-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]thiolane.
What is the SMILES notation for 3-bromo-4-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]thiolane?
The canonical SMILES for 3-bromo-4-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]thiolane is CCCCOCCOCCOCCC1CSCC1Br.
What is the InChIKey of 3-bromo-4-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]thiolane?
The InChIKey is CLQAFOLLSRCPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27BrO3S/c1-2-3-5-16-7-9-18-10-8-17-6-4-13-11-19-12-14(13)15/h13-14H,2-12H2,1H3.
What are the key properties of 3-bromo-4-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]thiolane?
3-bromo-4-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]thiolane has a molecular weight of 355.34 g/mol, XLogP of 3.35, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]thiolane is sourced from PubChem (CID 104565977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).