3-bromo-4-(4-methylcyclohexyl)oxythiolane 1,1-dioxide

C11H19BrO3S — CID 114772694

IUPAC3-bromo-4-(4-methylcyclohexyl)oxythiolane 1,1-dioxide
SMILESCC1CCC(OC2CS(=O)(=O)CC2Br)CC1
InChIInChI=1S/C11H19BrO3S/c1-8-2-4-9(5-3-8)15-11-7-16(13,14)6-10(11)12/h8-11H,2-7H2,1H3
InChIKeyGEHHMXMHNXBWQF-UHFFFAOYSA-N
MW311.24 g/mol
LogP2.14
Rot. Bonds2

About 3-bromo-4-(4-methylcyclohexyl)oxythiolane 1,1-dioxide

3-bromo-4-(4-methylcyclohexyl)oxythiolane 1,1-dioxide (PubChem CID 114772694) has the molecular formula C11H19BrO3S and a molecular weight of 311.24 g/mol. Its IUPAC name is 3-bromo-4-(4-methylcyclohexyl)oxythiolane 1,1-dioxide.

Molecular Properties

Compound Name3-bromo-4-(4-methylcyclohexyl)oxythiolane 1,1-dioxide
PubChem CID114772694
Molecular FormulaC11H19BrO3S
Molecular Weight311.24 g/mol
Exact Mass310.02
IUPAC Name3-bromo-4-(4-methylcyclohexyl)oxythiolane 1,1-dioxide
SMILESCC1CCC(OC2CS(=O)(=O)CC2Br)CC1
InChIInChI=1S/C11H19BrO3S/c1-8-2-4-9(5-3-8)15-11-7-16(13,14)6-10(11)12/h8-11H,2-7H2,1H3
InChIKeyGEHHMXMHNXBWQF-UHFFFAOYSA-N
XLogP2.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.24
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(4-methylcyclohexyl)oxythiolane 1,1-dioxide?
The IUPAC name of 3-bromo-4-(4-methylcyclohexyl)oxythiolane 1,1-dioxide (CID 114772694) is 3-bromo-4-(4-methylcyclohexyl)oxythiolane 1,1-dioxide.
What is the SMILES notation for 3-bromo-4-(4-methylcyclohexyl)oxythiolane 1,1-dioxide?
The canonical SMILES for 3-bromo-4-(4-methylcyclohexyl)oxythiolane 1,1-dioxide is CC1CCC(OC2CS(=O)(=O)CC2Br)CC1.
What is the InChIKey of 3-bromo-4-(4-methylcyclohexyl)oxythiolane 1,1-dioxide?
The InChIKey is GEHHMXMHNXBWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrO3S/c1-8-2-4-9(5-3-8)15-11-7-16(13,14)6-10(11)12/h8-11H,2-7H2,1H3.
What are the key properties of 3-bromo-4-(4-methylcyclohexyl)oxythiolane 1,1-dioxide?
3-bromo-4-(4-methylcyclohexyl)oxythiolane 1,1-dioxide has a molecular weight of 311.24 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(4-methylcyclohexyl)oxythiolane 1,1-dioxide is sourced from PubChem (CID 114772694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).