1,4a,5,6a,7,10,10a,10b-octahydrothiopyrano[2,3-c]chromene

C12H16OS — CID 69154313

IUPAC1,4a,5,6a,7,10,10a,10b-octahydrothiopyrano[2,3-c]chromene
SMILESC1=CCC2C(C1)OCC1SC=CCC12
InChIInChI=1S/C12H16OS/c1-2-6-11-9(4-1)10-5-3-7-14-12(10)8-13-11/h1-3,7,9-12H,4-6,8H2
InChIKeyHXNYJWGGIZBEMJ-UHFFFAOYSA-N
MW208.33 g/mol
LogP2.99
Rot. Bonds

About 1,4a,5,6a,7,10,10a,10b-octahydrothiopyrano[2,3-c]chromene

1,4a,5,6a,7,10,10a,10b-octahydrothiopyrano[2,3-c]chromene (PubChem CID 69154313) has the molecular formula C12H16OS and a molecular weight of 208.33 g/mol. Its IUPAC name is 1,4a,5,6a,7,10,10a,10b-octahydrothiopyrano[2,3-c]chromene.

Molecular Properties

Compound Name1,4a,5,6a,7,10,10a,10b-octahydrothiopyrano[2,3-c]chromene
PubChem CID69154313
Molecular FormulaC12H16OS
Molecular Weight208.33 g/mol
Exact Mass208.09
IUPAC Name1,4a,5,6a,7,10,10a,10b-octahydrothiopyrano[2,3-c]chromene
SMILESC1=CCC2C(C1)OCC1SC=CCC12
InChIInChI=1S/C12H16OS/c1-2-6-11-9(4-1)10-5-3-7-14-12(10)8-13-11/h1-3,7,9-12H,4-6,8H2
InChIKeyHXNYJWGGIZBEMJ-UHFFFAOYSA-N
XLogP2.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4a,5,6a,7,10,10a,10b-octahydrothiopyrano[2,3-c]chromene?
The IUPAC name of 1,4a,5,6a,7,10,10a,10b-octahydrothiopyrano[2,3-c]chromene (CID 69154313) is 1,4a,5,6a,7,10,10a,10b-octahydrothiopyrano[2,3-c]chromene.
What is the SMILES notation for 1,4a,5,6a,7,10,10a,10b-octahydrothiopyrano[2,3-c]chromene?
The canonical SMILES for 1,4a,5,6a,7,10,10a,10b-octahydrothiopyrano[2,3-c]chromene is C1=CCC2C(C1)OCC1SC=CCC12.
What is the InChIKey of 1,4a,5,6a,7,10,10a,10b-octahydrothiopyrano[2,3-c]chromene?
The InChIKey is HXNYJWGGIZBEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS/c1-2-6-11-9(4-1)10-5-3-7-14-12(10)8-13-11/h1-3,7,9-12H,4-6,8H2.
What are the key properties of 1,4a,5,6a,7,10,10a,10b-octahydrothiopyrano[2,3-c]chromene?
1,4a,5,6a,7,10,10a,10b-octahydrothiopyrano[2,3-c]chromene has a molecular weight of 208.33 g/mol, XLogP of 2.99, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4a,5,6a,7,10,10a,10b-octahydrothiopyrano[2,3-c]chromene is sourced from PubChem (CID 69154313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).