2-(4,5-dimethyl-1,3-oxathiolan-2-yl)-1,3-oxathiane

C9H16O2S2 — CID 67218267

IUPAC2-(4,5-dimethyl-1,3-oxathiolan-2-yl)-1,3-oxathiane
SMILESCC1OC(C2OCCCS2)SC1C
InChIInChI=1S/C9H16O2S2/c1-6-7(2)13-9(11-6)8-10-4-3-5-12-8/h6-9H,3-5H2,1-2H3
InChIKeyULNPXBWMAOUWNQ-UHFFFAOYSA-N
MW220.36 g/mol
LogP2.33
Rot. Bonds1

About 2-(4,5-dimethyl-1,3-oxathiolan-2-yl)-1,3-oxathiane

2-(4,5-dimethyl-1,3-oxathiolan-2-yl)-1,3-oxathiane (PubChem CID 67218267) has the molecular formula C9H16O2S2 and a molecular weight of 220.36 g/mol. Its IUPAC name is 2-(4,5-dimethyl-1,3-oxathiolan-2-yl)-1,3-oxathiane.

Molecular Properties

Compound Name2-(4,5-dimethyl-1,3-oxathiolan-2-yl)-1,3-oxathiane
PubChem CID67218267
Molecular FormulaC9H16O2S2
Molecular Weight220.36 g/mol
Exact Mass220.06
IUPAC Name2-(4,5-dimethyl-1,3-oxathiolan-2-yl)-1,3-oxathiane
SMILESCC1OC(C2OCCCS2)SC1C
InChIInChI=1S/C9H16O2S2/c1-6-7(2)13-9(11-6)8-10-4-3-5-12-8/h6-9H,3-5H2,1-2H3
InChIKeyULNPXBWMAOUWNQ-UHFFFAOYSA-N
XLogP2.33
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethyl-1,3-oxathiolan-2-yl)-1,3-oxathiane?
The IUPAC name of 2-(4,5-dimethyl-1,3-oxathiolan-2-yl)-1,3-oxathiane (CID 67218267) is 2-(4,5-dimethyl-1,3-oxathiolan-2-yl)-1,3-oxathiane.
What is the SMILES notation for 2-(4,5-dimethyl-1,3-oxathiolan-2-yl)-1,3-oxathiane?
The canonical SMILES for 2-(4,5-dimethyl-1,3-oxathiolan-2-yl)-1,3-oxathiane is CC1OC(C2OCCCS2)SC1C.
What is the InChIKey of 2-(4,5-dimethyl-1,3-oxathiolan-2-yl)-1,3-oxathiane?
The InChIKey is ULNPXBWMAOUWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S2/c1-6-7(2)13-9(11-6)8-10-4-3-5-12-8/h6-9H,3-5H2,1-2H3.
What are the key properties of 2-(4,5-dimethyl-1,3-oxathiolan-2-yl)-1,3-oxathiane?
2-(4,5-dimethyl-1,3-oxathiolan-2-yl)-1,3-oxathiane has a molecular weight of 220.36 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethyl-1,3-oxathiolan-2-yl)-1,3-oxathiane is sourced from PubChem (CID 67218267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).