3-(1-bromo-6-methoxyhexan-2-yl)thiolane 1,1-dioxide

C11H21BrO3S — CID 104650684

IUPAC3-(1-bromo-6-methoxyhexan-2-yl)thiolane 1,1-dioxide
SMILESCOCCCCC(CBr)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H21BrO3S/c1-15-6-3-2-4-10(8-12)11-5-7-16(13,14)9-11/h10-11H,2-9H2,1H3
InChIKeyADFAGAGTRRSLJK-UHFFFAOYSA-N
MW313.26 g/mol
LogP2.25
Rot. Bonds7

About 3-(1-bromo-6-methoxyhexan-2-yl)thiolane 1,1-dioxide

3-(1-bromo-6-methoxyhexan-2-yl)thiolane 1,1-dioxide (PubChem CID 104650684) has the molecular formula C11H21BrO3S and a molecular weight of 313.26 g/mol. Its IUPAC name is 3-(1-bromo-6-methoxyhexan-2-yl)thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-(1-bromo-6-methoxyhexan-2-yl)thiolane 1,1-dioxide
PubChem CID104650684
Molecular FormulaC11H21BrO3S
Molecular Weight313.26 g/mol
Exact Mass312.04
IUPAC Name3-(1-bromo-6-methoxyhexan-2-yl)thiolane 1,1-dioxide
SMILESCOCCCCC(CBr)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H21BrO3S/c1-15-6-3-2-4-10(8-12)11-5-7-16(13,14)9-11/h10-11H,2-9H2,1H3
InChIKeyADFAGAGTRRSLJK-UHFFFAOYSA-N
XLogP2.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-Bromo-3-methoxypropyl)thiolane 1,1-dioxide
CID 62320384
3-[Bromo(oxan-4-yl)methyl]thiolane 1,1-dioxide
CID 62384460
3-[Bromo(oxan-3-yl)methyl]thiolane 1,1-dioxide
CID 63738774
3-[3-(Bromomethyl)oxan-3-yl]thiolane 1,1-dioxide
CID 66043470
3-[1-Bromo-3-(oxan-4-yl)propan-2-yl]thiolane 1,1-dioxide
CID 66047765
3-(1-Bromo-5-ethoxypentan-2-yl)thiolane 1,1-dioxide
CID 66047769
3-[1-Bromo-5-(oxolan-2-yl)pentan-2-yl]thiolane 1,1-dioxide
CID 66047770
3-[1-Bromo-4-(3-methylbutoxy)butan-2-yl]thiolane 1,1-dioxide
CID 66048209
3-[1-Bromo-3-(oxolan-2-yl)propan-2-yl]thiolane 1,1-dioxide
CID 66048423
3-(1-Bromo-4-propan-2-yloxybutan-2-yl)thiolane 1,1-dioxide
CID 66049947
3-(1-Bromo-4-ethoxybutan-2-yl)thiolane 1,1-dioxide
CID 66050163

Frequently Asked Questions

What is the IUPAC name of 3-(1-bromo-6-methoxyhexan-2-yl)thiolane 1,1-dioxide?
The IUPAC name of 3-(1-bromo-6-methoxyhexan-2-yl)thiolane 1,1-dioxide (CID 104650684) is 3-(1-bromo-6-methoxyhexan-2-yl)thiolane 1,1-dioxide.
What is the SMILES notation for 3-(1-bromo-6-methoxyhexan-2-yl)thiolane 1,1-dioxide?
The canonical SMILES for 3-(1-bromo-6-methoxyhexan-2-yl)thiolane 1,1-dioxide is COCCCCC(CBr)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(1-bromo-6-methoxyhexan-2-yl)thiolane 1,1-dioxide?
The InChIKey is ADFAGAGTRRSLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BrO3S/c1-15-6-3-2-4-10(8-12)11-5-7-16(13,14)9-11/h10-11H,2-9H2,1H3.
What are the key properties of 3-(1-bromo-6-methoxyhexan-2-yl)thiolane 1,1-dioxide?
3-(1-bromo-6-methoxyhexan-2-yl)thiolane 1,1-dioxide has a molecular weight of 313.26 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-bromo-6-methoxyhexan-2-yl)thiolane 1,1-dioxide is sourced from PubChem (CID 104650684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).