3-(1-bromo-4-methoxybutan-2-yl)thiolane 1,1-dioxide

C9H17BrO3S — CID 66050835

IUPAC3-(1-bromo-4-methoxybutan-2-yl)thiolane 1,1-dioxide
SMILESCOCCC(CBr)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H17BrO3S/c1-13-4-2-8(6-10)9-3-5-14(11,12)7-9/h8-9H,2-7H2,1H3
InChIKeyAGRFGGIUWDFJHI-UHFFFAOYSA-N
MW285.20 g/mol
LogP1.47
Rot. Bonds5

About 3-(1-bromo-4-methoxybutan-2-yl)thiolane 1,1-dioxide

3-(1-bromo-4-methoxybutan-2-yl)thiolane 1,1-dioxide (PubChem CID 66050835) has the molecular formula C9H17BrO3S and a molecular weight of 285.20 g/mol. Its IUPAC name is 3-(1-bromo-4-methoxybutan-2-yl)thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-(1-bromo-4-methoxybutan-2-yl)thiolane 1,1-dioxide
PubChem CID66050835
Molecular FormulaC9H17BrO3S
Molecular Weight285.20 g/mol
Exact Mass284.01
IUPAC Name3-(1-bromo-4-methoxybutan-2-yl)thiolane 1,1-dioxide
SMILESCOCCC(CBr)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H17BrO3S/c1-13-4-2-8(6-10)9-3-5-14(11,12)7-9/h8-9H,2-7H2,1H3
InChIKeyAGRFGGIUWDFJHI-UHFFFAOYSA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.20
LogP ≤ 51.47
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-4-(2,2,2-trifluoroethoxy)butan-2-yl]thiolane 1,1-dioxide
CID 66048204
2-(3-Ethylhexoxy)thiolane 1,1-dioxide
CID 70529318
2-(2-Methoxyethyl)-3-methylthiolane 1,1-dioxide
CID 168955034
2-Ethyl-2-(2-methoxyethyl)thiolane 1,1-dioxide
CID 176368992
3-(2-Bromo-3-methoxypropyl)thiolane 1,1-dioxide
CID 62320384
3-(Bromomethyl)-3-(3-ethylsulfonylpropyl)oxolane
CID 66043439
3-(1-Bromo-5-ethoxypentan-2-yl)thiolane 1,1-dioxide
CID 66047769
3-[1-Bromo-4-(3-methylbutoxy)butan-2-yl]thiolane 1,1-dioxide
CID 66048209
3-(Bromomethyl)-3-(3-methylsulfonylpropyl)oxolane
CID 66048323
3-[3-(Bromomethyl)oxolan-3-yl]thiolane 1,1-dioxide
CID 66048559
3-[1-Bromo-4-(2-methoxyethoxy)butan-2-yl]thiolane 1,1-dioxide
CID 66049297
3-[4-(Bromomethyl)oxan-4-yl]thiolane 1,1-dioxide
CID 66049734

Frequently Asked Questions

What is the IUPAC name of 3-(1-bromo-4-methoxybutan-2-yl)thiolane 1,1-dioxide?
The IUPAC name of 3-(1-bromo-4-methoxybutan-2-yl)thiolane 1,1-dioxide (CID 66050835) is 3-(1-bromo-4-methoxybutan-2-yl)thiolane 1,1-dioxide.
What is the SMILES notation for 3-(1-bromo-4-methoxybutan-2-yl)thiolane 1,1-dioxide?
The canonical SMILES for 3-(1-bromo-4-methoxybutan-2-yl)thiolane 1,1-dioxide is COCCC(CBr)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(1-bromo-4-methoxybutan-2-yl)thiolane 1,1-dioxide?
The InChIKey is AGRFGGIUWDFJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrO3S/c1-13-4-2-8(6-10)9-3-5-14(11,12)7-9/h8-9H,2-7H2,1H3.
What are the key properties of 3-(1-bromo-4-methoxybutan-2-yl)thiolane 1,1-dioxide?
3-(1-bromo-4-methoxybutan-2-yl)thiolane 1,1-dioxide has a molecular weight of 285.20 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-bromo-4-methoxybutan-2-yl)thiolane 1,1-dioxide is sourced from PubChem (CID 66050835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).