3-(1-bromo-5-methoxy-5-methylhexan-2-yl)thiolane 1,1-dioxide

C12H23BrO3S — CID 103018359

IUPAC3-(1-bromo-5-methoxy-5-methylhexan-2-yl)thiolane 1,1-dioxide
SMILESCOC(C)(C)CCC(CBr)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H23BrO3S/c1-12(2,16-3)6-4-10(8-13)11-5-7-17(14,15)9-11/h10-11H,4-9H2,1-3H3
InChIKeyPGZCUOJZAWRMCE-UHFFFAOYSA-N
MW327.28 g/mol
LogP2.64
Rot. Bonds6

About 3-(1-bromo-5-methoxy-5-methylhexan-2-yl)thiolane 1,1-dioxide

3-(1-bromo-5-methoxy-5-methylhexan-2-yl)thiolane 1,1-dioxide (PubChem CID 103018359) has the molecular formula C12H23BrO3S and a molecular weight of 327.28 g/mol. Its IUPAC name is 3-(1-bromo-5-methoxy-5-methylhexan-2-yl)thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-(1-bromo-5-methoxy-5-methylhexan-2-yl)thiolane 1,1-dioxide
PubChem CID103018359
Molecular FormulaC12H23BrO3S
Molecular Weight327.28 g/mol
Exact Mass326.06
IUPAC Name3-(1-bromo-5-methoxy-5-methylhexan-2-yl)thiolane 1,1-dioxide
SMILESCOC(C)(C)CCC(CBr)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H23BrO3S/c1-12(2,16-3)6-4-10(8-13)11-5-7-17(14,15)9-11/h10-11H,4-9H2,1-3H3
InChIKeyPGZCUOJZAWRMCE-UHFFFAOYSA-N
XLogP2.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.28
LogP ≤ 52.64
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-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-3-(oxolan-2-yl)propan-2-yl]thiolane 1,1-dioxide
CID 66048423
3-[1-Bromo-4-(oxolan-2-yl)butan-2-yl]thiolane 1,1-dioxide
CID 66050165
3-(1-Bromo-4-methoxybutan-2-yl)thiolane 1,1-dioxide
CID 66050835
3-(1-Bromo-5-methoxypentan-2-yl)thiolane 1,1-dioxide
CID 66050836
3-[1-Bromo-2-(bromomethyl)-5-ethoxypentan-2-yl]thiolane 1,1-dioxide
CID 79452848
3-[1-Bromo-2-(bromomethyl)-5-methoxypentan-2-yl]thiolane 1,1-dioxide
CID 79453019
3-[Bromo-(5-methyloxolan-2-yl)methyl]thiolane 1,1-dioxide
CID 82838752
3-[1-Bromo-3-(1-oxaspiro[4.4]nonan-2-yl)propan-2-yl]thiolane 1,1-dioxide
CID 102902138
3-[1-Bromo-3-(5-methyloxolan-2-yl)propan-2-yl]thiolane 1,1-dioxide
CID 103142624

Frequently Asked Questions

What is the IUPAC name of 3-(1-bromo-5-methoxy-5-methylhexan-2-yl)thiolane 1,1-dioxide?
The IUPAC name of 3-(1-bromo-5-methoxy-5-methylhexan-2-yl)thiolane 1,1-dioxide (CID 103018359) is 3-(1-bromo-5-methoxy-5-methylhexan-2-yl)thiolane 1,1-dioxide.
What is the SMILES notation for 3-(1-bromo-5-methoxy-5-methylhexan-2-yl)thiolane 1,1-dioxide?
The canonical SMILES for 3-(1-bromo-5-methoxy-5-methylhexan-2-yl)thiolane 1,1-dioxide is COC(C)(C)CCC(CBr)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(1-bromo-5-methoxy-5-methylhexan-2-yl)thiolane 1,1-dioxide?
The InChIKey is PGZCUOJZAWRMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrO3S/c1-12(2,16-3)6-4-10(8-13)11-5-7-17(14,15)9-11/h10-11H,4-9H2,1-3H3.
What are the key properties of 3-(1-bromo-5-methoxy-5-methylhexan-2-yl)thiolane 1,1-dioxide?
3-(1-bromo-5-methoxy-5-methylhexan-2-yl)thiolane 1,1-dioxide has a molecular weight of 327.28 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-bromo-5-methoxy-5-methylhexan-2-yl)thiolane 1,1-dioxide is sourced from PubChem (CID 103018359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).