3-[3-(bromomethyl)oxan-3-yl]thiolane 1,1-dioxide

C10H17BrO3S — CID 66043470

IUPAC3-[3-(bromomethyl)oxan-3-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C2(CBr)CCCOC2)C1
InChIInChI=1S/C10H17BrO3S/c11-7-10(3-1-4-14-8-10)9-2-5-15(12,13)6-9/h9H,1-8H2
InChIKeyIRQFTVKXLOAEGB-UHFFFAOYSA-N
MW297.21 g/mol
LogP1.61
Rot. Bonds2

About 3-[3-(bromomethyl)oxan-3-yl]thiolane 1,1-dioxide

3-[3-(bromomethyl)oxan-3-yl]thiolane 1,1-dioxide (PubChem CID 66043470) has the molecular formula C10H17BrO3S and a molecular weight of 297.21 g/mol. Its IUPAC name is 3-[3-(bromomethyl)oxan-3-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[3-(bromomethyl)oxan-3-yl]thiolane 1,1-dioxide
PubChem CID66043470
Molecular FormulaC10H17BrO3S
Molecular Weight297.21 g/mol
Exact Mass296.01
IUPAC Name3-[3-(bromomethyl)oxan-3-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C2(CBr)CCCOC2)C1
InChIInChI=1S/C10H17BrO3S/c11-7-10(3-1-4-14-8-10)9-2-5-15(12,13)6-9/h9H,1-8H2
InChIKeyIRQFTVKXLOAEGB-UHFFFAOYSA-N
XLogP1.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.21
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[1-Bromo-5-(2,2,2-trifluoroethoxy)pentan-2-yl]thiolane 1,1-dioxide
CID 66049944
3-[1-Bromo-2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentan-2-yl]thiolane 1,1-dioxide
CID 79445336
3-[Bromo(oxolan-3-yl)methyl]thiolane 1,1-dioxide
CID 61633362
3-[Bromo(oxan-4-yl)methyl]thiolane 1,1-dioxide
CID 62384460
3-[Bromo(oxan-3-yl)methyl]thiolane 1,1-dioxide
CID 63738774
4-[[1-(Bromomethyl)cyclopentyl]methylsulfonyl]oxane
CID 65001519
4-(Bromomethyl)-4-(cyclopentylmethylsulfonylmethyl)oxane
CID 65004165
4-[2-(Bromomethyl)-2-propylpentyl]sulfonyloxane
CID 65005449
3-(Bromomethyl)-3-(2-ethylsulfonylethyl)oxane
CID 66042864
3-(Bromomethyl)-3-(3-ethylsulfonylpropyl)oxolane
CID 66043439
3-(Bromomethyl)-3-(3-methylsulfonylpropyl)oxane
CID 66043467
3-(Bromomethyl)-3-(3-ethylsulfonylpropyl)oxane
CID 66043475

Frequently Asked Questions

What is the IUPAC name of 3-[3-(bromomethyl)oxan-3-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[3-(bromomethyl)oxan-3-yl]thiolane 1,1-dioxide (CID 66043470) is 3-[3-(bromomethyl)oxan-3-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[3-(bromomethyl)oxan-3-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[3-(bromomethyl)oxan-3-yl]thiolane 1,1-dioxide is O=S1(=O)CCC(C2(CBr)CCCOC2)C1.
What is the InChIKey of 3-[3-(bromomethyl)oxan-3-yl]thiolane 1,1-dioxide?
The InChIKey is IRQFTVKXLOAEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrO3S/c11-7-10(3-1-4-14-8-10)9-2-5-15(12,13)6-9/h9H,1-8H2.
What are the key properties of 3-[3-(bromomethyl)oxan-3-yl]thiolane 1,1-dioxide?
3-[3-(bromomethyl)oxan-3-yl]thiolane 1,1-dioxide has a molecular weight of 297.21 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(bromomethyl)oxan-3-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 66043470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).