3-bromo-4-(2-butoxyethyl)thiolane

C10H19BrOS — CID 83190635

IUPAC3-bromo-4-(2-butoxyethyl)thiolane
SMILESCCCCOCCC1CSCC1Br
InChIInChI=1S/C10H19BrOS/c1-2-3-5-12-6-4-9-7-13-8-10(9)11/h9-10H,2-8H2,1H3
InChIKeyDRJYFHRKZNLPFL-UHFFFAOYSA-N
MW267.23 g/mol
LogP3.32
Rot. Bonds6

About 3-bromo-4-(2-butoxyethyl)thiolane

3-bromo-4-(2-butoxyethyl)thiolane (PubChem CID 83190635) has the molecular formula C10H19BrOS and a molecular weight of 267.23 g/mol. Its IUPAC name is 3-bromo-4-(2-butoxyethyl)thiolane.

Molecular Properties

Compound Name3-bromo-4-(2-butoxyethyl)thiolane
PubChem CID83190635
Molecular FormulaC10H19BrOS
Molecular Weight267.23 g/mol
Exact Mass266.03
IUPAC Name3-bromo-4-(2-butoxyethyl)thiolane
SMILESCCCCOCCC1CSCC1Br
InChIInChI=1S/C10H19BrOS/c1-2-3-5-12-6-4-9-7-13-8-10(9)11/h9-10H,2-8H2,1H3
InChIKeyDRJYFHRKZNLPFL-UHFFFAOYSA-N
XLogP3.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
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': '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-butoxyethyl)thiolane?
The IUPAC name of 3-bromo-4-(2-butoxyethyl)thiolane (CID 83190635) is 3-bromo-4-(2-butoxyethyl)thiolane.
What is the SMILES notation for 3-bromo-4-(2-butoxyethyl)thiolane?
The canonical SMILES for 3-bromo-4-(2-butoxyethyl)thiolane is CCCCOCCC1CSCC1Br.
What is the InChIKey of 3-bromo-4-(2-butoxyethyl)thiolane?
The InChIKey is DRJYFHRKZNLPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrOS/c1-2-3-5-12-6-4-9-7-13-8-10(9)11/h9-10H,2-8H2,1H3.
What are the key properties of 3-bromo-4-(2-butoxyethyl)thiolane?
3-bromo-4-(2-butoxyethyl)thiolane has a molecular weight of 267.23 g/mol, XLogP of 3.32, 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-butoxyethyl)thiolane is sourced from PubChem (CID 83190635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).