1,2,3,5,5a,6,8,8a-octahydrofuro[3,4-e][1,4]thiazepine

C7H13NOS — CID 118210421

IUPAC1,2,3,5,5a,6,8,8a-octahydrofuro[3,4-e][1,4]thiazepine
SMILESC1CSCC2COCC2N1
InChIInChI=1S/C7H13NOS/c1-2-10-5-6-3-9-4-7(6)8-1/h6-8H,1-5H2
InChIKeyZLKDSWLAYVQYCO-UHFFFAOYSA-N
MW159.25 g/mol
LogP0.34
Rot. Bonds

About 1,2,3,5,5a,6,8,8a-octahydrofuro[3,4-e][1,4]thiazepine

1,2,3,5,5a,6,8,8a-octahydrofuro[3,4-e][1,4]thiazepine (PubChem CID 118210421) has the molecular formula C7H13NOS and a molecular weight of 159.25 g/mol. Its IUPAC name is 1,2,3,5,5a,6,8,8a-octahydrofuro[3,4-e][1,4]thiazepine.

Molecular Properties

Compound Name1,2,3,5,5a,6,8,8a-octahydrofuro[3,4-e][1,4]thiazepine
PubChem CID118210421
Molecular FormulaC7H13NOS
Molecular Weight159.25 g/mol
Exact Mass159.07
IUPAC Name1,2,3,5,5a,6,8,8a-octahydrofuro[3,4-e][1,4]thiazepine
SMILESC1CSCC2COCC2N1
InChIInChI=1S/C7H13NOS/c1-2-10-5-6-3-9-4-7(6)8-1/h6-8H,1-5H2
InChIKeyZLKDSWLAYVQYCO-UHFFFAOYSA-N
XLogP0.34
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.25
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,5,5a,6,8,8a-octahydrofuro[3,4-e][1,4]thiazepine?
The IUPAC name of 1,2,3,5,5a,6,8,8a-octahydrofuro[3,4-e][1,4]thiazepine (CID 118210421) is 1,2,3,5,5a,6,8,8a-octahydrofuro[3,4-e][1,4]thiazepine.
What is the SMILES notation for 1,2,3,5,5a,6,8,8a-octahydrofuro[3,4-e][1,4]thiazepine?
The canonical SMILES for 1,2,3,5,5a,6,8,8a-octahydrofuro[3,4-e][1,4]thiazepine is C1CSCC2COCC2N1.
What is the InChIKey of 1,2,3,5,5a,6,8,8a-octahydrofuro[3,4-e][1,4]thiazepine?
The InChIKey is ZLKDSWLAYVQYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NOS/c1-2-10-5-6-3-9-4-7(6)8-1/h6-8H,1-5H2.
What are the key properties of 1,2,3,5,5a,6,8,8a-octahydrofuro[3,4-e][1,4]thiazepine?
1,2,3,5,5a,6,8,8a-octahydrofuro[3,4-e][1,4]thiazepine has a molecular weight of 159.25 g/mol, XLogP of 0.34, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,5,5a,6,8,8a-octahydrofuro[3,4-e][1,4]thiazepine is sourced from PubChem (CID 118210421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).