2-(1,3-oxathiolan-2-yl)-1,3-oxathiane

C7H12O2S2 — CID 54406939

IUPAC2-(1,3-oxathiolan-2-yl)-1,3-oxathiane
SMILESC1COC(C2OCCS2)SC1
InChIInChI=1S/C7H12O2S2/c1-2-8-6(10-4-1)7-9-3-5-11-7/h6-7H,1-5H2
InChIKeyJMEZZKMGYFWEHF-UHFFFAOYSA-N
MW192.30 g/mol
LogP1.56
Rot. Bonds1

About 2-(1,3-oxathiolan-2-yl)-1,3-oxathiane

2-(1,3-oxathiolan-2-yl)-1,3-oxathiane (PubChem CID 54406939) has the molecular formula C7H12O2S2 and a molecular weight of 192.30 g/mol. Its IUPAC name is 2-(1,3-oxathiolan-2-yl)-1,3-oxathiane.

Molecular Properties

Compound Name2-(1,3-oxathiolan-2-yl)-1,3-oxathiane
PubChem CID54406939
Molecular FormulaC7H12O2S2
Molecular Weight192.30 g/mol
Exact Mass192.03
IUPAC Name2-(1,3-oxathiolan-2-yl)-1,3-oxathiane
SMILESC1COC(C2OCCS2)SC1
InChIInChI=1S/C7H12O2S2/c1-2-8-6(10-4-1)7-9-3-5-11-7/h6-7H,1-5H2
InChIKeyJMEZZKMGYFWEHF-UHFFFAOYSA-N
XLogP1.56
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-oxathiolan-2-yl)-1,3-oxathiane?
The IUPAC name of 2-(1,3-oxathiolan-2-yl)-1,3-oxathiane (CID 54406939) is 2-(1,3-oxathiolan-2-yl)-1,3-oxathiane.
What is the SMILES notation for 2-(1,3-oxathiolan-2-yl)-1,3-oxathiane?
The canonical SMILES for 2-(1,3-oxathiolan-2-yl)-1,3-oxathiane is C1COC(C2OCCS2)SC1.
What is the InChIKey of 2-(1,3-oxathiolan-2-yl)-1,3-oxathiane?
The InChIKey is JMEZZKMGYFWEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S2/c1-2-8-6(10-4-1)7-9-3-5-11-7/h6-7H,1-5H2.
What are the key properties of 2-(1,3-oxathiolan-2-yl)-1,3-oxathiane?
2-(1,3-oxathiolan-2-yl)-1,3-oxathiane has a molecular weight of 192.30 g/mol, XLogP of 1.56, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-oxathiolan-2-yl)-1,3-oxathiane is sourced from PubChem (CID 54406939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).