3-bromo-4-(2-ethylcyclohexyl)oxythiolane 1,1-dioxide

C12H21BrO3S — CID 114772746

IUPAC3-bromo-4-(2-ethylcyclohexyl)oxythiolane 1,1-dioxide
SMILESCCC1CCCCC1OC1CS(=O)(=O)CC1Br
InChIInChI=1S/C12H21BrO3S/c1-2-9-5-3-4-6-11(9)16-12-8-17(14,15)7-10(12)13/h9-12H,2-8H2,1H3
InChIKeyQJVZCRXQFOCPHC-UHFFFAOYSA-N
MW325.27 g/mol
LogP2.53
Rot. Bonds3

About 3-bromo-4-(2-ethylcyclohexyl)oxythiolane 1,1-dioxide

3-bromo-4-(2-ethylcyclohexyl)oxythiolane 1,1-dioxide (PubChem CID 114772746) has the molecular formula C12H21BrO3S and a molecular weight of 325.27 g/mol. Its IUPAC name is 3-bromo-4-(2-ethylcyclohexyl)oxythiolane 1,1-dioxide.

Molecular Properties

Compound Name3-bromo-4-(2-ethylcyclohexyl)oxythiolane 1,1-dioxide
PubChem CID114772746
Molecular FormulaC12H21BrO3S
Molecular Weight325.27 g/mol
Exact Mass324.04
IUPAC Name3-bromo-4-(2-ethylcyclohexyl)oxythiolane 1,1-dioxide
SMILESCCC1CCCCC1OC1CS(=O)(=O)CC1Br
InChIInChI=1S/C12H21BrO3S/c1-2-9-5-3-4-6-11(9)16-12-8-17(14,15)7-10(12)13/h9-12H,2-8H2,1H3
InChIKeyQJVZCRXQFOCPHC-UHFFFAOYSA-N
XLogP2.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.27
LogP ≤ 52.53
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-[Bromo(oxan-3-yl)methyl]thiolane 1,1-dioxide
CID 63738774
3-(1-Bromo-5-ethoxypentan-2-yl)thiolane 1,1-dioxide
CID 66047769
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-[Bromo(oxolan-2-yl)methyl]thiolane 1,1-dioxide
CID 82838264
3-[Bromo-(5-methyloxolan-2-yl)methyl]thiolane 1,1-dioxide
CID 82838752
3-[1-Bromo-3-(1-oxaspiro[4.5]decan-2-yl)propan-2-yl]thiolane 1,1-dioxide
CID 102902137
3-[1-Bromo-3-(5-methyloxolan-2-yl)propan-2-yl]thiolane 1,1-dioxide
CID 103142624
3-(1-Bromo-4-methoxypentan-2-yl)thiolane 1,1-dioxide
CID 104170797
4-Bromo-3-(3-methylsulfonylpropyl)oxane
CID 106471678
4-Bromo-3-(3-ethylsulfonylpropyl)oxane
CID 106471741

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-ethylcyclohexyl)oxythiolane 1,1-dioxide?
The IUPAC name of 3-bromo-4-(2-ethylcyclohexyl)oxythiolane 1,1-dioxide (CID 114772746) is 3-bromo-4-(2-ethylcyclohexyl)oxythiolane 1,1-dioxide.
What is the SMILES notation for 3-bromo-4-(2-ethylcyclohexyl)oxythiolane 1,1-dioxide?
The canonical SMILES for 3-bromo-4-(2-ethylcyclohexyl)oxythiolane 1,1-dioxide is CCC1CCCCC1OC1CS(=O)(=O)CC1Br.
What is the InChIKey of 3-bromo-4-(2-ethylcyclohexyl)oxythiolane 1,1-dioxide?
The InChIKey is QJVZCRXQFOCPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrO3S/c1-2-9-5-3-4-6-11(9)16-12-8-17(14,15)7-10(12)13/h9-12H,2-8H2,1H3.
What are the key properties of 3-bromo-4-(2-ethylcyclohexyl)oxythiolane 1,1-dioxide?
3-bromo-4-(2-ethylcyclohexyl)oxythiolane 1,1-dioxide has a molecular weight of 325.27 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-ethylcyclohexyl)oxythiolane 1,1-dioxide is sourced from PubChem (CID 114772746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).