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

C10H19BrO2S — CID 103182555

IUPAC3-bromo-4-[2-(3-methoxypropoxy)ethyl]thiolane
SMILESCOCCCOCCC1CSCC1Br
InChIInChI=1S/C10H19BrO2S/c1-12-4-2-5-13-6-3-9-7-14-8-10(9)11/h9-10H,2-8H2,1H3
InChIKeyKSGNCASEMCYNNG-UHFFFAOYSA-N
MW283.23 g/mol
LogP2.56
Rot. Bonds7

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

3-bromo-4-[2-(3-methoxypropoxy)ethyl]thiolane (PubChem CID 103182555) has the molecular formula C10H19BrO2S and a molecular weight of 283.23 g/mol. Its IUPAC name is 3-bromo-4-[2-(3-methoxypropoxy)ethyl]thiolane.

Molecular Properties

Compound Name3-bromo-4-[2-(3-methoxypropoxy)ethyl]thiolane
PubChem CID103182555
Molecular FormulaC10H19BrO2S
Molecular Weight283.23 g/mol
Exact Mass282.03
IUPAC Name3-bromo-4-[2-(3-methoxypropoxy)ethyl]thiolane
SMILESCOCCCOCCC1CSCC1Br
InChIInChI=1S/C10H19BrO2S/c1-12-4-2-5-13-6-3-9-7-14-8-10(9)11/h9-10H,2-8H2,1H3
InChIKeyKSGNCASEMCYNNG-UHFFFAOYSA-N
XLogP2.56
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.23
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3-methoxypropyl)thiolane
CID 83190962
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-[3-(2-methoxyethoxy)propyl]thiolane
CID 103411922
3-Bromo-4-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]thiolane
CID 104565977
3-Bromo-4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]thiolane
CID 104565978
3-Bromo-4-(2-propoxyethyl)thiolane
CID 106456064

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[2-(3-methoxypropoxy)ethyl]thiolane?
The IUPAC name of 3-bromo-4-[2-(3-methoxypropoxy)ethyl]thiolane (CID 103182555) is 3-bromo-4-[2-(3-methoxypropoxy)ethyl]thiolane.
What is the SMILES notation for 3-bromo-4-[2-(3-methoxypropoxy)ethyl]thiolane?
The canonical SMILES for 3-bromo-4-[2-(3-methoxypropoxy)ethyl]thiolane is COCCCOCCC1CSCC1Br.
What is the InChIKey of 3-bromo-4-[2-(3-methoxypropoxy)ethyl]thiolane?
The InChIKey is KSGNCASEMCYNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrO2S/c1-12-4-2-5-13-6-3-9-7-14-8-10(9)11/h9-10H,2-8H2,1H3.
What are the key properties of 3-bromo-4-[2-(3-methoxypropoxy)ethyl]thiolane?
3-bromo-4-[2-(3-methoxypropoxy)ethyl]thiolane has a molecular weight of 283.23 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[2-(3-methoxypropoxy)ethyl]thiolane is sourced from PubChem (CID 103182555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).