3-bromo-4-(1-cyclopropylethoxy)thiolane 1,1-dioxide

C9H15BrO3S — CID 165495199

IUPAC3-bromo-4-(1-cyclopropylethoxy)thiolane 1,1-dioxide
SMILESCC(OC1CS(=O)(=O)CC1Br)C1CC1
InChIInChI=1S/C9H15BrO3S/c1-6(7-2-3-7)13-9-5-14(11,12)4-8(9)10/h6-9H,2-5H2,1H3
InChIKeyJZKYNIVKCUNMBO-UHFFFAOYSA-N
MW283.19 g/mol
LogP1.36
Rot. Bonds3

About 3-bromo-4-(1-cyclopropylethoxy)thiolane 1,1-dioxide

3-bromo-4-(1-cyclopropylethoxy)thiolane 1,1-dioxide (PubChem CID 165495199) has the molecular formula C9H15BrO3S and a molecular weight of 283.19 g/mol. Its IUPAC name is 3-bromo-4-(1-cyclopropylethoxy)thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-bromo-4-(1-cyclopropylethoxy)thiolane 1,1-dioxide
PubChem CID165495199
Molecular FormulaC9H15BrO3S
Molecular Weight283.19 g/mol
Exact Mass281.99
IUPAC Name3-bromo-4-(1-cyclopropylethoxy)thiolane 1,1-dioxide
SMILESCC(OC1CS(=O)(=O)CC1Br)C1CC1
InChIInChI=1S/C9H15BrO3S/c1-6(7-2-3-7)13-9-5-14(11,12)4-8(9)10/h6-9H,2-5H2,1H3
InChIKeyJZKYNIVKCUNMBO-UHFFFAOYSA-N
XLogP1.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.19
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-bromo-4-(1-cyclopropylethoxy)thiolane 1,1-dioxide?
The IUPAC name of 3-bromo-4-(1-cyclopropylethoxy)thiolane 1,1-dioxide (CID 165495199) is 3-bromo-4-(1-cyclopropylethoxy)thiolane 1,1-dioxide.
What is the SMILES notation for 3-bromo-4-(1-cyclopropylethoxy)thiolane 1,1-dioxide?
The canonical SMILES for 3-bromo-4-(1-cyclopropylethoxy)thiolane 1,1-dioxide is CC(OC1CS(=O)(=O)CC1Br)C1CC1.
What is the InChIKey of 3-bromo-4-(1-cyclopropylethoxy)thiolane 1,1-dioxide?
The InChIKey is JZKYNIVKCUNMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrO3S/c1-6(7-2-3-7)13-9-5-14(11,12)4-8(9)10/h6-9H,2-5H2,1H3.
What are the key properties of 3-bromo-4-(1-cyclopropylethoxy)thiolane 1,1-dioxide?
3-bromo-4-(1-cyclopropylethoxy)thiolane 1,1-dioxide has a molecular weight of 283.19 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(1-cyclopropylethoxy)thiolane 1,1-dioxide is sourced from PubChem (CID 165495199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).