3-(6-methoxy-2,2,4,4-tetramethylhexyl)-3-methyl-1,3-oxathietane 3-oxide

C14H30O3S — CID 130351154

IUPAC3-(6-methoxy-2,2,4,4-tetramethylhexyl)-3-methyl-1,3-oxathietane 3-oxide
SMILESCOCCC(C)(C)CC(C)(C)CS1(C)(=O)COC1
InChIInChI=1S/C14H30O3S/c1-13(2,7-8-16-5)9-14(3,4)10-18(6,15)11-17-12-18/h7-12H2,1-6H3
InChIKeyLNPVKVGBPWZHJM-UHFFFAOYSA-N
MW278.46 g/mol
LogP2.86
Rot. Bonds7

About 3-(6-methoxy-2,2,4,4-tetramethylhexyl)-3-methyl-1,3-oxathietane 3-oxide

3-(6-methoxy-2,2,4,4-tetramethylhexyl)-3-methyl-1,3-oxathietane 3-oxide (PubChem CID 130351154) has the molecular formula C14H30O3S and a molecular weight of 278.46 g/mol. Its IUPAC name is 3-(6-methoxy-2,2,4,4-tetramethylhexyl)-3-methyl-1,3-oxathietane 3-oxide.

Molecular Properties

Compound Name3-(6-methoxy-2,2,4,4-tetramethylhexyl)-3-methyl-1,3-oxathietane 3-oxide
PubChem CID130351154
Molecular FormulaC14H30O3S
Molecular Weight278.46 g/mol
Exact Mass278.19
IUPAC Name3-(6-methoxy-2,2,4,4-tetramethylhexyl)-3-methyl-1,3-oxathietane 3-oxide
SMILESCOCCC(C)(C)CC(C)(C)CS1(C)(=O)COC1
InChIInChI=1S/C14H30O3S/c1-13(2,7-8-16-5)9-14(3,4)10-18(6,15)11-17-12-18/h7-12H2,1-6H3
InChIKeyLNPVKVGBPWZHJM-UHFFFAOYSA-N
XLogP2.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.46
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-2,2,4,4-tetramethylhexyl)-3-methyl-1,3-oxathietane 3-oxide?
The IUPAC name of 3-(6-methoxy-2,2,4,4-tetramethylhexyl)-3-methyl-1,3-oxathietane 3-oxide (CID 130351154) is 3-(6-methoxy-2,2,4,4-tetramethylhexyl)-3-methyl-1,3-oxathietane 3-oxide.
What is the SMILES notation for 3-(6-methoxy-2,2,4,4-tetramethylhexyl)-3-methyl-1,3-oxathietane 3-oxide?
The canonical SMILES for 3-(6-methoxy-2,2,4,4-tetramethylhexyl)-3-methyl-1,3-oxathietane 3-oxide is COCCC(C)(C)CC(C)(C)CS1(C)(=O)COC1.
What is the InChIKey of 3-(6-methoxy-2,2,4,4-tetramethylhexyl)-3-methyl-1,3-oxathietane 3-oxide?
The InChIKey is LNPVKVGBPWZHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O3S/c1-13(2,7-8-16-5)9-14(3,4)10-18(6,15)11-17-12-18/h7-12H2,1-6H3.
What are the key properties of 3-(6-methoxy-2,2,4,4-tetramethylhexyl)-3-methyl-1,3-oxathietane 3-oxide?
3-(6-methoxy-2,2,4,4-tetramethylhexyl)-3-methyl-1,3-oxathietane 3-oxide has a molecular weight of 278.46 g/mol, XLogP of 2.86, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxy-2,2,4,4-tetramethylhexyl)-3-methyl-1,3-oxathietane 3-oxide is sourced from PubChem (CID 130351154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).