3,5,5a,6,8,8a-hexahydro-2H-furo[3,4-f][1,4]oxathiepine

C7H12O2S — CID 118210164

IUPAC3,5,5a,6,8,8a-hexahydro-2H-furo[3,4-f][1,4]oxathiepine
SMILESC1CSCC2COCC2O1
InChIInChI=1S/C7H12O2S/c1-2-10-5-6-3-8-4-7(6)9-1/h6-7H,1-5H2
InChIKeyXLMWLBXKTYPOML-UHFFFAOYSA-N
MW160.24 g/mol
LogP0.76
Rot. Bonds

About 3,5,5a,6,8,8a-hexahydro-2H-furo[3,4-f][1,4]oxathiepine

3,5,5a,6,8,8a-hexahydro-2H-furo[3,4-f][1,4]oxathiepine (PubChem CID 118210164) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is 3,5,5a,6,8,8a-hexahydro-2H-furo[3,4-f][1,4]oxathiepine.

Molecular Properties

Compound Name3,5,5a,6,8,8a-hexahydro-2H-furo[3,4-f][1,4]oxathiepine
PubChem CID118210164
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC Name3,5,5a,6,8,8a-hexahydro-2H-furo[3,4-f][1,4]oxathiepine
SMILESC1CSCC2COCC2O1
InChIInChI=1S/C7H12O2S/c1-2-10-5-6-3-8-4-7(6)9-1/h6-7H,1-5H2
InChIKeyXLMWLBXKTYPOML-UHFFFAOYSA-N
XLogP0.76
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5,5a,6,8,8a-hexahydro-2H-furo[3,4-f][1,4]oxathiepine?
The IUPAC name of 3,5,5a,6,8,8a-hexahydro-2H-furo[3,4-f][1,4]oxathiepine (CID 118210164) is 3,5,5a,6,8,8a-hexahydro-2H-furo[3,4-f][1,4]oxathiepine.
What is the SMILES notation for 3,5,5a,6,8,8a-hexahydro-2H-furo[3,4-f][1,4]oxathiepine?
The canonical SMILES for 3,5,5a,6,8,8a-hexahydro-2H-furo[3,4-f][1,4]oxathiepine is C1CSCC2COCC2O1.
What is the InChIKey of 3,5,5a,6,8,8a-hexahydro-2H-furo[3,4-f][1,4]oxathiepine?
The InChIKey is XLMWLBXKTYPOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S/c1-2-10-5-6-3-8-4-7(6)9-1/h6-7H,1-5H2.
What are the key properties of 3,5,5a,6,8,8a-hexahydro-2H-furo[3,4-f][1,4]oxathiepine?
3,5,5a,6,8,8a-hexahydro-2H-furo[3,4-f][1,4]oxathiepine has a molecular weight of 160.24 g/mol, XLogP of 0.76, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5a,6,8,8a-hexahydro-2H-furo[3,4-f][1,4]oxathiepine is sourced from PubChem (CID 118210164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).