7-[2,2-bis(propan-2-yloxymethyl)butoxymethyl]-7-ethyl-2,4-dimethyl-1,5,3-dioxathiocane

C22H44O5S — CID 135280905

IUPAC7-[2,2-bis(propan-2-yloxymethyl)butoxymethyl]-7-ethyl-2,4-dimethyl-1,5,3-dioxathiocane
SMILESCCC(COCC1(CC)COC(C)SC(C)OC1)(COC(C)C)COC(C)C
InChIInChI=1S/C22H44O5S/c1-9-21(13-24-17(3)4,14-25-18(5)6)11-23-12-22(10-2)15-26-19(7)28-20(8)27-16-22/h17-20H,9-16H2,1-8H3
InChIKeyQIKVUHIHMCPXJV-UHFFFAOYSA-N
MW420.66 g/mol
LogP5.12
Rot. Bonds12

About 7-[2,2-bis(propan-2-yloxymethyl)butoxymethyl]-7-ethyl-2,4-dimethyl-1,5,3-dioxathiocane

7-[2,2-bis(propan-2-yloxymethyl)butoxymethyl]-7-ethyl-2,4-dimethyl-1,5,3-dioxathiocane (PubChem CID 135280905) has the molecular formula C22H44O5S and a molecular weight of 420.66 g/mol. Its IUPAC name is 7-[2,2-bis(propan-2-yloxymethyl)butoxymethyl]-7-ethyl-2,4-dimethyl-1,5,3-dioxathiocane.

Molecular Properties

Compound Name7-[2,2-bis(propan-2-yloxymethyl)butoxymethyl]-7-ethyl-2,4-dimethyl-1,5,3-dioxathiocane
PubChem CID135280905
Molecular FormulaC22H44O5S
Molecular Weight420.66 g/mol
Exact Mass420.29
IUPAC Name7-[2,2-bis(propan-2-yloxymethyl)butoxymethyl]-7-ethyl-2,4-dimethyl-1,5,3-dioxathiocane
SMILESCCC(COCC1(CC)COC(C)SC(C)OC1)(COC(C)C)COC(C)C
InChIInChI=1S/C22H44O5S/c1-9-21(13-24-17(3)4,14-25-18(5)6)11-23-12-22(10-2)15-26-19(7)28-20(8)27-16-22/h17-20H,9-16H2,1-8H3
InChIKeyQIKVUHIHMCPXJV-UHFFFAOYSA-N
XLogP5.12
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.66
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4,4-bis[(3-ethyloxetan-3-yl)methoxymethyl]hexoxymethyl]-3-ethyloxetane
CID 59940311
2,2-bis[[5-[(3-ethyloxetan-3-yl)methoxy]-1,4-difluoro-2-bicyclo[2.2.1]heptanyl]oxymethyl]butan-1-ol
CID 58752634
1-[2,2-bis(1-hydroxyethoxymethyl)butoxy]ethanol
CID 87319009
3-ethyl-3-[[6-[(3-ethyloxetan-3-yl)methoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]methyl]oxetane
CID 11271083
1-ethyl-1-(propan-2-yloxymethyl)cyclopropane
CID 157344699
2,2-bis[[5-[(3-ethyloxetan-3-yl)methoxy]-1,4-dimethyl-2-bicyclo[2.2.1]heptanyl]oxymethyl]butan-1-ol
CID 58752595
3-ethyl-3-(2-methylpropoxymethoxymethyl)oxetane
CID 57057164
2-[2,2-bis(oxiran-2-yloxymethyl)butoxymethyl]oxirane
CID 161499535
2,2-bis[[5-[(3-ethyloxetan-3-yl)methoxy]-2-bicyclo[2.2.1]heptanyl]oxymethyl]butan-1-ol
CID 58752639
1-[2-(2-aminopropoxymethyl)-2-[2,2-bis(2-aminopropoxymethyl)butoxymethyl]butoxy]propan-2-amine
CID 155605635
2-[3-[(3-ethyloxetan-3-yl)methoxy]-2-[(3-ethyloxetan-3-yl)methoxymethyl]propanoyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 165042425
3-[2-(ethoxymethyl)butoxymethyl]-3-ethyloxetane
CID 71063418

Frequently Asked Questions

What is the IUPAC name of 7-[2,2-bis(propan-2-yloxymethyl)butoxymethyl]-7-ethyl-2,4-dimethyl-1,5,3-dioxathiocane?
The IUPAC name of 7-[2,2-bis(propan-2-yloxymethyl)butoxymethyl]-7-ethyl-2,4-dimethyl-1,5,3-dioxathiocane (CID 135280905) is 7-[2,2-bis(propan-2-yloxymethyl)butoxymethyl]-7-ethyl-2,4-dimethyl-1,5,3-dioxathiocane.
What is the SMILES notation for 7-[2,2-bis(propan-2-yloxymethyl)butoxymethyl]-7-ethyl-2,4-dimethyl-1,5,3-dioxathiocane?
The canonical SMILES for 7-[2,2-bis(propan-2-yloxymethyl)butoxymethyl]-7-ethyl-2,4-dimethyl-1,5,3-dioxathiocane is CCC(COCC1(CC)COC(C)SC(C)OC1)(COC(C)C)COC(C)C.
What is the InChIKey of 7-[2,2-bis(propan-2-yloxymethyl)butoxymethyl]-7-ethyl-2,4-dimethyl-1,5,3-dioxathiocane?
The InChIKey is QIKVUHIHMCPXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O5S/c1-9-21(13-24-17(3)4,14-25-18(5)6)11-23-12-22(10-2)15-26-19(7)28-20(8)27-16-22/h17-20H,9-16H2,1-8H3.
What are the key properties of 7-[2,2-bis(propan-2-yloxymethyl)butoxymethyl]-7-ethyl-2,4-dimethyl-1,5,3-dioxathiocane?
7-[2,2-bis(propan-2-yloxymethyl)butoxymethyl]-7-ethyl-2,4-dimethyl-1,5,3-dioxathiocane has a molecular weight of 420.66 g/mol, XLogP of 5.12, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2,2-bis(propan-2-yloxymethyl)butoxymethyl]-7-ethyl-2,4-dimethyl-1,5,3-dioxathiocane is sourced from PubChem (CID 135280905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).