2-[2-methyl-6-[5-(oxan-2-yloxy)-5-phenylhexyl]sulfinyl-2-phenylhexyl]oxane

C35H52O4S — CID 59037073

IUPAC2-[2-methyl-6-[5-(oxan-2-yloxy)-5-phenylhexyl]sulfinyl-2-phenylhexyl]oxane
SMILESCC(CCCCS(=O)CCCCC(C)(OC1CCCCO1)c1ccccc1)(CC1CCCCO1)c1ccccc1
InChIInChI=1S/C35H52O4S/c1-34(30-17-5-3-6-18-30,29-32-21-9-13-25-37-32)23-11-15-27-40(36)28-16-12-24-35(2,31-19-7-4-8-20-31)39-33-22-10-14-26-38-33/h3-8,17-20,32-33H,9-16,21-29H2,1-2H3
InChIKeyJTJTZPWQCXZOLN-UHFFFAOYSA-N
MW568.86 g/mol
LogP8.45
Rot. Bonds16

About 2-[2-methyl-6-[5-(oxan-2-yloxy)-5-phenylhexyl]sulfinyl-2-phenylhexyl]oxane

2-[2-methyl-6-[5-(oxan-2-yloxy)-5-phenylhexyl]sulfinyl-2-phenylhexyl]oxane (PubChem CID 59037073) has the molecular formula C35H52O4S and a molecular weight of 568.86 g/mol. Its IUPAC name is 2-[2-methyl-6-[5-(oxan-2-yloxy)-5-phenylhexyl]sulfinyl-2-phenylhexyl]oxane.

Molecular Properties

Compound Name2-[2-methyl-6-[5-(oxan-2-yloxy)-5-phenylhexyl]sulfinyl-2-phenylhexyl]oxane
PubChem CID59037073
Molecular FormulaC35H52O4S
Molecular Weight568.86 g/mol
Exact Mass568.36
IUPAC Name2-[2-methyl-6-[5-(oxan-2-yloxy)-5-phenylhexyl]sulfinyl-2-phenylhexyl]oxane
SMILESCC(CCCCS(=O)CCCCC(C)(OC1CCCCO1)c1ccccc1)(CC1CCCCO1)c1ccccc1
InChIInChI=1S/C35H52O4S/c1-34(30-17-5-3-6-18-30,29-32-21-9-13-25-37-32)23-11-15-27-40(36)28-16-12-24-35(2,31-19-7-4-8-20-31)39-33-22-10-14-26-38-33/h3-8,17-20,32-33H,9-16,21-29H2,1-2H3
InChIKeyJTJTZPWQCXZOLN-UHFFFAOYSA-N
XLogP8.45
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.86
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,5R)-3-ethenylsulfonyl-5-methoxy-2-(trityloxymethyl)-2,5-dihydrofuran
CID 46871913
(2R,5S)-3-ethenylsulfonyl-5-methoxy-2-(trityloxymethyl)-2,5-dihydrofuran
CID 46890905
(2R,4R,5R,6R)-4-(benzenesulfinylmethyl)-5-methyl-2-phenyl-6-(2-phenylethyl)-1,3-dioxane
CID 46218358
1,3-Bis(5,5-dimethyl-2-phenyl-1,3-oxathian-2-yl)-propane
CID 86225570
2-[2-(3-Methylsulfanyl-4,4-diphenyloxetan-2-yl)ethoxy]oxane
CID 134880390
2-[(2R,3R)-2-(trityloxymethyl)thietan-3-yl]oxyoxane
CID 134927771
(2R,3S,4R,6R)-6-[3-hexadecylsulfonyl-2-(hexadecylsulfonylmethyl)propoxy]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 134928138
2-[2-(4-Methylsulfanyl-2,2-diphenyloxetan-3-yl)ethoxy]oxane
CID 138972680
(2R,4aR,8R,8aS)-8-(benzyloxy)-6-((2-methylallyl)sulfonyl)-2-phenylhexahydropyrano[3,2-d][1,3]dioxine
CID 162786754
2-Methoxy-4-(trityloxymethyl)-3-oxa-6-thiabicyclo[3.1.0]hexane
CID 265495
Decyl alpha-d-galactoside, 2,4,6-detrioxy-3-O-benzyl-4,6-S-dibenzylthio-
CID 564171
2-[6-[5-(Oxan-2-yloxy)-5-phenylhexyl]sulfanyl-2-phenylhexan-2-yl]oxyoxane
CID 10187667

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-6-[5-(oxan-2-yloxy)-5-phenylhexyl]sulfinyl-2-phenylhexyl]oxane?
The IUPAC name of 2-[2-methyl-6-[5-(oxan-2-yloxy)-5-phenylhexyl]sulfinyl-2-phenylhexyl]oxane (CID 59037073) is 2-[2-methyl-6-[5-(oxan-2-yloxy)-5-phenylhexyl]sulfinyl-2-phenylhexyl]oxane.
What is the SMILES notation for 2-[2-methyl-6-[5-(oxan-2-yloxy)-5-phenylhexyl]sulfinyl-2-phenylhexyl]oxane?
The canonical SMILES for 2-[2-methyl-6-[5-(oxan-2-yloxy)-5-phenylhexyl]sulfinyl-2-phenylhexyl]oxane is CC(CCCCS(=O)CCCCC(C)(OC1CCCCO1)c1ccccc1)(CC1CCCCO1)c1ccccc1.
What is the InChIKey of 2-[2-methyl-6-[5-(oxan-2-yloxy)-5-phenylhexyl]sulfinyl-2-phenylhexyl]oxane?
The InChIKey is JTJTZPWQCXZOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52O4S/c1-34(30-17-5-3-6-18-30,29-32-21-9-13-25-37-32)23-11-15-27-40(36)28-16-12-24-35(2,31-19-7-4-8-20-31)39-33-22-10-14-26-38-33/h3-8,17-20,32-33H,9-16,21-29H2,1-2H3.
What are the key properties of 2-[2-methyl-6-[5-(oxan-2-yloxy)-5-phenylhexyl]sulfinyl-2-phenylhexyl]oxane?
2-[2-methyl-6-[5-(oxan-2-yloxy)-5-phenylhexyl]sulfinyl-2-phenylhexyl]oxane has a molecular weight of 568.86 g/mol, XLogP of 8.45, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-6-[5-(oxan-2-yloxy)-5-phenylhexyl]sulfinyl-2-phenylhexyl]oxane is sourced from PubChem (CID 59037073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).