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

C27H36O2S2 — CID 86225570

IUPAC2-[3-(5,5-dimethyl-2-phenyl-1,3-oxathian-2-yl)propyl]-5,5-dimethyl-2-phenyl-1,3-oxathiane
SMILESCC1(C)COC(CCCC2(c3ccccc3)OCC(C)(C)CS2)(c2ccccc2)SC1
InChIInChI=1S/C27H36O2S2/c1-24(2)18-28-26(30-20-24,22-12-7-5-8-13-22)16-11-17-27(23-14-9-6-10-15-23)29-19-25(3,4)21-31-27/h5-10,12-15H,11,16-21H2,1-4H3
InChIKeyYOTDFCFIFKKMPG-UHFFFAOYSA-N
MW456.72 g/mol
LogP7.44
Rot. Bonds6

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

2-[3-(5,5-dimethyl-2-phenyl-1,3-oxathian-2-yl)propyl]-5,5-dimethyl-2-phenyl-1,3-oxathiane (PubChem CID 86225570) has the molecular formula C27H36O2S2 and a molecular weight of 456.72 g/mol. Its IUPAC name is 2-[3-(5,5-dimethyl-2-phenyl-1,3-oxathian-2-yl)propyl]-5,5-dimethyl-2-phenyl-1,3-oxathiane.

Molecular Properties

Compound Name2-[3-(5,5-dimethyl-2-phenyl-1,3-oxathian-2-yl)propyl]-5,5-dimethyl-2-phenyl-1,3-oxathiane
PubChem CID86225570
Molecular FormulaC27H36O2S2
Molecular Weight456.72 g/mol
Exact Mass456.22
IUPAC Name2-[3-(5,5-dimethyl-2-phenyl-1,3-oxathian-2-yl)propyl]-5,5-dimethyl-2-phenyl-1,3-oxathiane
SMILESCC1(C)COC(CCCC2(c3ccccc3)OCC(C)(C)CS2)(c2ccccc2)SC1
InChIInChI=1S/C27H36O2S2/c1-24(2)18-28-26(30-20-24,22-12-7-5-8-13-22)16-11-17-27(23-14-9-6-10-15-23)29-19-25(3,4)21-31-27/h5-10,12-15H,11,16-21H2,1-4H3
InChIKeyYOTDFCFIFKKMPG-UHFFFAOYSA-N
XLogP7.44
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.72
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

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2-[(2S,4S)-2,4-dimethyloctyl]-2-[[(3R,4R)-4-phenylmethoxythiolan-3-yl]methyl]-1,3-dithiane
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Yvrgtxfivrmmms-uhfffaoysa-
CID 12124046
Vusvxipfuymiia-uhfffaoysa-
CID 21578781
5,5-Dimethyl-2-ethyl-2-phenyl-1,3-oxathiane
CID 21578788
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CID 162406739
2,3,4-Tri-o-benzyl-1-s-ethyl-l-thiofucopyranosid, 98%
CID 4622008
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CID 3087760

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5,5-dimethyl-2-phenyl-1,3-oxathian-2-yl)propyl]-5,5-dimethyl-2-phenyl-1,3-oxathiane?
The IUPAC name of 2-[3-(5,5-dimethyl-2-phenyl-1,3-oxathian-2-yl)propyl]-5,5-dimethyl-2-phenyl-1,3-oxathiane (CID 86225570) is 2-[3-(5,5-dimethyl-2-phenyl-1,3-oxathian-2-yl)propyl]-5,5-dimethyl-2-phenyl-1,3-oxathiane.
What is the SMILES notation for 2-[3-(5,5-dimethyl-2-phenyl-1,3-oxathian-2-yl)propyl]-5,5-dimethyl-2-phenyl-1,3-oxathiane?
The canonical SMILES for 2-[3-(5,5-dimethyl-2-phenyl-1,3-oxathian-2-yl)propyl]-5,5-dimethyl-2-phenyl-1,3-oxathiane is CC1(C)COC(CCCC2(c3ccccc3)OCC(C)(C)CS2)(c2ccccc2)SC1.
What is the InChIKey of 2-[3-(5,5-dimethyl-2-phenyl-1,3-oxathian-2-yl)propyl]-5,5-dimethyl-2-phenyl-1,3-oxathiane?
The InChIKey is YOTDFCFIFKKMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O2S2/c1-24(2)18-28-26(30-20-24,22-12-7-5-8-13-22)16-11-17-27(23-14-9-6-10-15-23)29-19-25(3,4)21-31-27/h5-10,12-15H,11,16-21H2,1-4H3.
What are the key properties of 2-[3-(5,5-dimethyl-2-phenyl-1,3-oxathian-2-yl)propyl]-5,5-dimethyl-2-phenyl-1,3-oxathiane?
2-[3-(5,5-dimethyl-2-phenyl-1,3-oxathian-2-yl)propyl]-5,5-dimethyl-2-phenyl-1,3-oxathiane has a molecular weight of 456.72 g/mol, XLogP of 7.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5,5-dimethyl-2-phenyl-1,3-oxathian-2-yl)propyl]-5,5-dimethyl-2-phenyl-1,3-oxathiane is sourced from PubChem (CID 86225570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).