3-bromo-4-(5-methyl-2-propan-2-ylcyclohexyl)oxythiolane 1,1-dioxide

C14H25BrO3S — CID 114772961

IUPAC3-bromo-4-(5-methyl-2-propan-2-ylcyclohexyl)oxythiolane 1,1-dioxide
SMILESCC1CCC(C(C)C)C(OC2CS(=O)(=O)CC2Br)C1
InChIInChI=1S/C14H25BrO3S/c1-9(2)11-5-4-10(3)6-13(11)18-14-8-19(16,17)7-12(14)15/h9-14H,4-8H2,1-3H3
InChIKeyGGDTWGXCKIHCPF-UHFFFAOYSA-N
MW353.32 g/mol
LogP3.02
Rot. Bonds3

About 3-bromo-4-(5-methyl-2-propan-2-ylcyclohexyl)oxythiolane 1,1-dioxide

3-bromo-4-(5-methyl-2-propan-2-ylcyclohexyl)oxythiolane 1,1-dioxide (PubChem CID 114772961) has the molecular formula C14H25BrO3S and a molecular weight of 353.32 g/mol. Its IUPAC name is 3-bromo-4-(5-methyl-2-propan-2-ylcyclohexyl)oxythiolane 1,1-dioxide.

Molecular Properties

Compound Name3-bromo-4-(5-methyl-2-propan-2-ylcyclohexyl)oxythiolane 1,1-dioxide
PubChem CID114772961
Molecular FormulaC14H25BrO3S
Molecular Weight353.32 g/mol
Exact Mass352.07
IUPAC Name3-bromo-4-(5-methyl-2-propan-2-ylcyclohexyl)oxythiolane 1,1-dioxide
SMILESCC1CCC(C(C)C)C(OC2CS(=O)(=O)CC2Br)C1
InChIInChI=1S/C14H25BrO3S/c1-9(2)11-5-4-10(3)6-13(11)18-14-8-19(16,17)7-12(14)15/h9-14H,4-8H2,1-3H3
InChIKeyGGDTWGXCKIHCPF-UHFFFAOYSA-N
XLogP3.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.32
LogP ≤ 53.02
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-(oxolan-2-yl)pentan-2-yl]thiolane 1,1-dioxide
CID 66047770
3-[1-Bromo-4-(oxolan-2-yl)butan-2-yl]thiolane 1,1-dioxide
CID 66050165
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-6-methoxyhexan-2-yl)thiolane 1,1-dioxide
CID 104650684
3-Iodo-4-(5-methyl-2-propan-2-ylcyclohexyl)oxythiolane 1,1-dioxide
CID 113631679
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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(5-methyl-2-propan-2-ylcyclohexyl)oxythiolane 1,1-dioxide?
The IUPAC name of 3-bromo-4-(5-methyl-2-propan-2-ylcyclohexyl)oxythiolane 1,1-dioxide (CID 114772961) is 3-bromo-4-(5-methyl-2-propan-2-ylcyclohexyl)oxythiolane 1,1-dioxide.
What is the SMILES notation for 3-bromo-4-(5-methyl-2-propan-2-ylcyclohexyl)oxythiolane 1,1-dioxide?
The canonical SMILES for 3-bromo-4-(5-methyl-2-propan-2-ylcyclohexyl)oxythiolane 1,1-dioxide is CC1CCC(C(C)C)C(OC2CS(=O)(=O)CC2Br)C1.
What is the InChIKey of 3-bromo-4-(5-methyl-2-propan-2-ylcyclohexyl)oxythiolane 1,1-dioxide?
The InChIKey is GGDTWGXCKIHCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25BrO3S/c1-9(2)11-5-4-10(3)6-13(11)18-14-8-19(16,17)7-12(14)15/h9-14H,4-8H2,1-3H3.
What are the key properties of 3-bromo-4-(5-methyl-2-propan-2-ylcyclohexyl)oxythiolane 1,1-dioxide?
3-bromo-4-(5-methyl-2-propan-2-ylcyclohexyl)oxythiolane 1,1-dioxide has a molecular weight of 353.32 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(5-methyl-2-propan-2-ylcyclohexyl)oxythiolane 1,1-dioxide is sourced from PubChem (CID 114772961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).