1-[[2,2-difluoro-2-(trioxidanylsulfanyl)ethoxy]methyl]-3-ethoxy-5-methoxyadamantane

C16H26F2O6S — CID 59440643

IUPAC1-[[2,2-difluoro-2-(trioxidanylsulfanyl)ethoxy]methyl]-3-ethoxy-5-methoxyadamantane
SMILESCCOC12CC3CC(COCC(F)(F)SOOO)(CC(OC)(C3)C1)C2
InChIInChI=1S/C16H26F2O6S/c1-3-22-15-6-12-4-13(8-15,7-14(5-12,9-15)20-2)10-21-11-16(17,18)25-24-23-19/h12,19H,3-11H2,1-2H3
InChIKeyBKTNVIUSSNDSRB-UHFFFAOYSA-N
MW384.44 g/mol
LogP3.81
Rot. Bonds10

About 1-[[2,2-difluoro-2-(trioxidanylsulfanyl)ethoxy]methyl]-3-ethoxy-5-methoxyadamantane

1-[[2,2-difluoro-2-(trioxidanylsulfanyl)ethoxy]methyl]-3-ethoxy-5-methoxyadamantane (PubChem CID 59440643) has the molecular formula C16H26F2O6S and a molecular weight of 384.44 g/mol. Its IUPAC name is 1-[[2,2-difluoro-2-(trioxidanylsulfanyl)ethoxy]methyl]-3-ethoxy-5-methoxyadamantane.

Molecular Properties

Compound Name1-[[2,2-difluoro-2-(trioxidanylsulfanyl)ethoxy]methyl]-3-ethoxy-5-methoxyadamantane
PubChem CID59440643
Molecular FormulaC16H26F2O6S
Molecular Weight384.44 g/mol
Exact Mass384.14
IUPAC Name1-[[2,2-difluoro-2-(trioxidanylsulfanyl)ethoxy]methyl]-3-ethoxy-5-methoxyadamantane
SMILESCCOC12CC3CC(COCC(F)(F)SOOO)(CC(OC)(C3)C1)C2
InChIInChI=1S/C16H26F2O6S/c1-3-22-15-6-12-4-13(8-15,7-14(5-12,9-15)20-2)10-21-11-16(17,18)25-24-23-19/h12,19H,3-11H2,1-2H3
InChIKeyBKTNVIUSSNDSRB-UHFFFAOYSA-N
XLogP3.81
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[[2,2-difluoro-2-(trioxidanylsulfanyl)ethoxy]methyl]-3-methoxyadamantane
CID 59440609
1-[(2,2-difluoro-2-oxidoperoxysulfanylethoxy)methyl]-3-methoxyadamantane
CID 59440608
1-(2,2-difluoroethoxymethyl)-3-ethoxyadamantane
CID 58225954
5-[(2,2-difluoro-2-oxidoperoxysulfanylethoxy)methyl]adamantan-2-ol
CID 59602078
5-ethoxyadamantane-1,3-diol
CID 71086173
[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl] 4-ethyl-4-hydroxyadamantane-1-carboxylate
CID 59440667
1,1-difluoro-2-[[3-(hydroxymethyl)-5-methoxy-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
CID 87157316
1,1-difluoro-2-[[3-(methoxymethoxy)-1-adamantyl]methoxy]-2-oxoethanesulfinic acid
CID 167141191
[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl] 3-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate
CID 58264812
2,2-difluoropropyl 3-hydroxy-5-methoxyadamantane-1-carboxylate
CID 58341536
2,2-difluoropropyl 3-butoxyadamantane-1-carboxylate;2,2-difluoropropyl 5-butoxyadamantane-2-carboxylate;2,2-difluoropropyl 3,5-dimethoxyadamantane-1-carboxylate;2,2-difluoropropyl 3-ethoxyadamantane-1-carboxylate;2,2-difluoropropyl 3-methoxyadamantane-1-carboxylate
CID 158057148
(3-methoxy-1-adamantyl)methyl acetate
CID 118908215

Frequently Asked Questions

What is the IUPAC name of 1-[[2,2-difluoro-2-(trioxidanylsulfanyl)ethoxy]methyl]-3-ethoxy-5-methoxyadamantane?
The IUPAC name of 1-[[2,2-difluoro-2-(trioxidanylsulfanyl)ethoxy]methyl]-3-ethoxy-5-methoxyadamantane (CID 59440643) is 1-[[2,2-difluoro-2-(trioxidanylsulfanyl)ethoxy]methyl]-3-ethoxy-5-methoxyadamantane.
What is the SMILES notation for 1-[[2,2-difluoro-2-(trioxidanylsulfanyl)ethoxy]methyl]-3-ethoxy-5-methoxyadamantane?
The canonical SMILES for 1-[[2,2-difluoro-2-(trioxidanylsulfanyl)ethoxy]methyl]-3-ethoxy-5-methoxyadamantane is CCOC12CC3CC(COCC(F)(F)SOOO)(CC(OC)(C3)C1)C2.
What is the InChIKey of 1-[[2,2-difluoro-2-(trioxidanylsulfanyl)ethoxy]methyl]-3-ethoxy-5-methoxyadamantane?
The InChIKey is BKTNVIUSSNDSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F2O6S/c1-3-22-15-6-12-4-13(8-15,7-14(5-12,9-15)20-2)10-21-11-16(17,18)25-24-23-19/h12,19H,3-11H2,1-2H3.
What are the key properties of 1-[[2,2-difluoro-2-(trioxidanylsulfanyl)ethoxy]methyl]-3-ethoxy-5-methoxyadamantane?
1-[[2,2-difluoro-2-(trioxidanylsulfanyl)ethoxy]methyl]-3-ethoxy-5-methoxyadamantane has a molecular weight of 384.44 g/mol, XLogP of 3.81, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,2-difluoro-2-(trioxidanylsulfanyl)ethoxy]methyl]-3-ethoxy-5-methoxyadamantane is sourced from PubChem (CID 59440643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).