2-[4-(5,5-dimethyl-2-phenyl-1,3-oxathian-2-yl)butyl]-5,5-dimethyl-2-phenyl-1,3-oxathiane

C28H38O2S2 — CID 86225571

IUPAC2-[4-(5,5-dimethyl-2-phenyl-1,3-oxathian-2-yl)butyl]-5,5-dimethyl-2-phenyl-1,3-oxathiane
SMILESCC1(C)COC(CCCCC2(c3ccccc3)OCC(C)(C)CS2)(c2ccccc2)SC1
InChIInChI=1S/C28H38O2S2/c1-25(2)19-29-27(31-21-25,23-13-7-5-8-14-23)17-11-12-18-28(24-15-9-6-10-16-24)30-20-26(3,4)22-32-28/h5-10,13-16H,11-12,17-22H2,1-4H3
InChIKeyHBIIEIYSVYQATO-UHFFFAOYSA-N
MW470.74 g/mol
LogP7.83
Rot. Bonds7

About 2-[4-(5,5-dimethyl-2-phenyl-1,3-oxathian-2-yl)butyl]-5,5-dimethyl-2-phenyl-1,3-oxathiane

2-[4-(5,5-dimethyl-2-phenyl-1,3-oxathian-2-yl)butyl]-5,5-dimethyl-2-phenyl-1,3-oxathiane (PubChem CID 86225571) has the molecular formula C28H38O2S2 and a molecular weight of 470.74 g/mol. Its IUPAC name is 2-[4-(5,5-dimethyl-2-phenyl-1,3-oxathian-2-yl)butyl]-5,5-dimethyl-2-phenyl-1,3-oxathiane.

Molecular Properties

Compound Name2-[4-(5,5-dimethyl-2-phenyl-1,3-oxathian-2-yl)butyl]-5,5-dimethyl-2-phenyl-1,3-oxathiane
PubChem CID86225571
Molecular FormulaC28H38O2S2
Molecular Weight470.74 g/mol
Exact Mass470.23
IUPAC Name2-[4-(5,5-dimethyl-2-phenyl-1,3-oxathian-2-yl)butyl]-5,5-dimethyl-2-phenyl-1,3-oxathiane
SMILESCC1(C)COC(CCCCC2(c3ccccc3)OCC(C)(C)CS2)(c2ccccc2)SC1
InChIInChI=1S/C28H38O2S2/c1-25(2)19-29-27(31-21-25,23-13-7-5-8-14-23)17-11-12-18-28(24-15-9-6-10-16-24)30-20-26(3,4)22-32-28/h5-10,13-16H,11-12,17-22H2,1-4H3
InChIKeyHBIIEIYSVYQATO-UHFFFAOYSA-N
XLogP7.83
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.74
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-(5,5-dimethyl-2-phenyl-1,3-oxathian-2-yl)butyl]-5,5-dimethyl-2-phenyl-1,3-oxathiane with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5,5-dimethyl-2-phenyl-1,3-oxathian-2-yl)butyl]-5,5-dimethyl-2-phenyl-1,3-oxathiane?
The IUPAC name of 2-[4-(5,5-dimethyl-2-phenyl-1,3-oxathian-2-yl)butyl]-5,5-dimethyl-2-phenyl-1,3-oxathiane (CID 86225571) is 2-[4-(5,5-dimethyl-2-phenyl-1,3-oxathian-2-yl)butyl]-5,5-dimethyl-2-phenyl-1,3-oxathiane.
What is the SMILES notation for 2-[4-(5,5-dimethyl-2-phenyl-1,3-oxathian-2-yl)butyl]-5,5-dimethyl-2-phenyl-1,3-oxathiane?
The canonical SMILES for 2-[4-(5,5-dimethyl-2-phenyl-1,3-oxathian-2-yl)butyl]-5,5-dimethyl-2-phenyl-1,3-oxathiane is CC1(C)COC(CCCCC2(c3ccccc3)OCC(C)(C)CS2)(c2ccccc2)SC1.
What is the InChIKey of 2-[4-(5,5-dimethyl-2-phenyl-1,3-oxathian-2-yl)butyl]-5,5-dimethyl-2-phenyl-1,3-oxathiane?
The InChIKey is HBIIEIYSVYQATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O2S2/c1-25(2)19-29-27(31-21-25,23-13-7-5-8-14-23)17-11-12-18-28(24-15-9-6-10-16-24)30-20-26(3,4)22-32-28/h5-10,13-16H,11-12,17-22H2,1-4H3.
What are the key properties of 2-[4-(5,5-dimethyl-2-phenyl-1,3-oxathian-2-yl)butyl]-5,5-dimethyl-2-phenyl-1,3-oxathiane?
2-[4-(5,5-dimethyl-2-phenyl-1,3-oxathian-2-yl)butyl]-5,5-dimethyl-2-phenyl-1,3-oxathiane has a molecular weight of 470.74 g/mol, XLogP of 7.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5,5-dimethyl-2-phenyl-1,3-oxathian-2-yl)butyl]-5,5-dimethyl-2-phenyl-1,3-oxathiane is sourced from PubChem (CID 86225571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).