3-bromo-4-(3,5-dimethylcyclohexyl)oxythiolane 1,1-dioxide

C12H21BrO3S — CID 114774338

IUPAC3-bromo-4-(3,5-dimethylcyclohexyl)oxythiolane 1,1-dioxide
SMILESCC1CC(C)CC(OC2CS(=O)(=O)CC2Br)C1
InChIInChI=1S/C12H21BrO3S/c1-8-3-9(2)5-10(4-8)16-12-7-17(14,15)6-11(12)13/h8-12H,3-7H2,1-2H3
InChIKeyJBLJJGDLRCYCPS-UHFFFAOYSA-N
MW325.27 g/mol
LogP2.39
Rot. Bonds2

About 3-bromo-4-(3,5-dimethylcyclohexyl)oxythiolane 1,1-dioxide

3-bromo-4-(3,5-dimethylcyclohexyl)oxythiolane 1,1-dioxide (PubChem CID 114774338) has the molecular formula C12H21BrO3S and a molecular weight of 325.27 g/mol. Its IUPAC name is 3-bromo-4-(3,5-dimethylcyclohexyl)oxythiolane 1,1-dioxide.

Molecular Properties

Compound Name3-bromo-4-(3,5-dimethylcyclohexyl)oxythiolane 1,1-dioxide
PubChem CID114774338
Molecular FormulaC12H21BrO3S
Molecular Weight325.27 g/mol
Exact Mass324.04
IUPAC Name3-bromo-4-(3,5-dimethylcyclohexyl)oxythiolane 1,1-dioxide
SMILESCC1CC(C)CC(OC2CS(=O)(=O)CC2Br)C1
InChIInChI=1S/C12H21BrO3S/c1-8-3-9(2)5-10(4-8)16-12-7-17(14,15)6-11(12)13/h8-12H,3-7H2,1-2H3
InChIKeyJBLJJGDLRCYCPS-UHFFFAOYSA-N
XLogP2.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.27
LogP ≤ 52.39
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-[Bromo(oxan-4-yl)methyl]thiolane 1,1-dioxide
CID 62384460
3-(1-Bromo-4-propan-2-yloxybutan-2-yl)thiolane 1,1-dioxide
CID 66049947
3-[Bromo-(5-methyloxolan-2-yl)methyl]thiolane 1,1-dioxide
CID 82838752
3-(1-Bromo-4-methoxypentan-2-yl)thiolane 1,1-dioxide
CID 104170797
2-[[1-(Bromomethyl)cyclohexyl]methylsulfonylmethyl]oxolane
CID 106493739
3-(1-Bromo-3-methoxy-3-methylbutyl)thiolane 1,1-dioxide
CID 106676218
3-[[1-(Bromomethyl)cyclohexyl]methylsulfonyl]-2-methyloxolane
CID 107746983
3-Bromo-4-(3,3,5-trimethylcyclohexyl)oxythiolane 1,1-dioxide
CID 113631720
3-Bromo-4-[(4-methylcyclohexyl)oxy]-1lambda6-thiolane-1,1-dione
CID 114772694
3-Bromo-4-(2-methylcyclohexyl)oxythiolane 1,1-dioxide
CID 114772721
3-Bromo-4-(2-ethylcyclohexyl)oxythiolane 1,1-dioxide
CID 114772746
3-Bromo-4-(5-methyl-2-propan-2-ylcyclohexyl)oxythiolane 1,1-dioxide
CID 114772961

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3,5-dimethylcyclohexyl)oxythiolane 1,1-dioxide?
The IUPAC name of 3-bromo-4-(3,5-dimethylcyclohexyl)oxythiolane 1,1-dioxide (CID 114774338) is 3-bromo-4-(3,5-dimethylcyclohexyl)oxythiolane 1,1-dioxide.
What is the SMILES notation for 3-bromo-4-(3,5-dimethylcyclohexyl)oxythiolane 1,1-dioxide?
The canonical SMILES for 3-bromo-4-(3,5-dimethylcyclohexyl)oxythiolane 1,1-dioxide is CC1CC(C)CC(OC2CS(=O)(=O)CC2Br)C1.
What is the InChIKey of 3-bromo-4-(3,5-dimethylcyclohexyl)oxythiolane 1,1-dioxide?
The InChIKey is JBLJJGDLRCYCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrO3S/c1-8-3-9(2)5-10(4-8)16-12-7-17(14,15)6-11(12)13/h8-12H,3-7H2,1-2H3.
What are the key properties of 3-bromo-4-(3,5-dimethylcyclohexyl)oxythiolane 1,1-dioxide?
3-bromo-4-(3,5-dimethylcyclohexyl)oxythiolane 1,1-dioxide has a molecular weight of 325.27 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3,5-dimethylcyclohexyl)oxythiolane 1,1-dioxide is sourced from PubChem (CID 114774338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).