3-(1-bromo-3-methoxypropan-2-yl)thiolane 1,1-dioxide

C8H15BrO3S — CID 103985141

IUPAC3-(1-bromo-3-methoxypropan-2-yl)thiolane 1,1-dioxide
SMILESCOCC(CBr)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H15BrO3S/c1-12-5-8(4-9)7-2-3-13(10,11)6-7/h7-8H,2-6H2,1H3
InChIKeyKDMRSCNUOWXIEO-UHFFFAOYSA-N
MW271.18 g/mol
LogP1.08
Rot. Bonds4

About 3-(1-bromo-3-methoxypropan-2-yl)thiolane 1,1-dioxide

3-(1-bromo-3-methoxypropan-2-yl)thiolane 1,1-dioxide (PubChem CID 103985141) has the molecular formula C8H15BrO3S and a molecular weight of 271.18 g/mol. Its IUPAC name is 3-(1-bromo-3-methoxypropan-2-yl)thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-(1-bromo-3-methoxypropan-2-yl)thiolane 1,1-dioxide
PubChem CID103985141
Molecular FormulaC8H15BrO3S
Molecular Weight271.18 g/mol
Exact Mass269.99
IUPAC Name3-(1-bromo-3-methoxypropan-2-yl)thiolane 1,1-dioxide
SMILESCOCC(CBr)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H15BrO3S/c1-12-5-8(4-9)7-2-3-13(10,11)6-7/h7-8H,2-6H2,1H3
InChIKeyKDMRSCNUOWXIEO-UHFFFAOYSA-N
XLogP1.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.18
LogP ≤ 51.08
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-(1-bromo-3-methoxypropan-2-yl)thiolane 1,1-dioxide?
The IUPAC name of 3-(1-bromo-3-methoxypropan-2-yl)thiolane 1,1-dioxide (CID 103985141) is 3-(1-bromo-3-methoxypropan-2-yl)thiolane 1,1-dioxide.
What is the SMILES notation for 3-(1-bromo-3-methoxypropan-2-yl)thiolane 1,1-dioxide?
The canonical SMILES for 3-(1-bromo-3-methoxypropan-2-yl)thiolane 1,1-dioxide is COCC(CBr)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(1-bromo-3-methoxypropan-2-yl)thiolane 1,1-dioxide?
The InChIKey is KDMRSCNUOWXIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BrO3S/c1-12-5-8(4-9)7-2-3-13(10,11)6-7/h7-8H,2-6H2,1H3.
What are the key properties of 3-(1-bromo-3-methoxypropan-2-yl)thiolane 1,1-dioxide?
3-(1-bromo-3-methoxypropan-2-yl)thiolane 1,1-dioxide has a molecular weight of 271.18 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-bromo-3-methoxypropan-2-yl)thiolane 1,1-dioxide is sourced from PubChem (CID 103985141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).