3,4-dihydro-2H-thiepino[4,5-b]pyran

C9H10OS — CID 170000410

IUPAC3,4-dihydro-2H-thiepino[4,5-b]pyran
SMILESC1=CC2=C(C=CS1)OCCC2
InChIInChI=1S/C9H10OS/c1-2-8-3-6-11-7-4-9(8)10-5-1/h3-4,6-7H,1-2,5H2
InChIKeyLGKPABZIVRXPJB-UHFFFAOYSA-N
MW166.25 g/mol
LogP2.83
Rot. Bonds

About 3,4-dihydro-2H-thiepino[4,5-b]pyran

3,4-dihydro-2H-thiepino[4,5-b]pyran (PubChem CID 170000410) has the molecular formula C9H10OS and a molecular weight of 166.25 g/mol. Its IUPAC name is 3,4-dihydro-2H-thiepino[4,5-b]pyran.

Molecular Properties

Compound Name3,4-dihydro-2H-thiepino[4,5-b]pyran
PubChem CID170000410
Molecular FormulaC9H10OS
Molecular Weight166.25 g/mol
Exact Mass166.05
IUPAC Name3,4-dihydro-2H-thiepino[4,5-b]pyran
SMILESC1=CC2=C(C=CS1)OCCC2
InChIInChI=1S/C9H10OS/c1-2-8-3-6-11-7-4-9(8)10-5-1/h3-4,6-7H,1-2,5H2
InChIKeyLGKPABZIVRXPJB-UHFFFAOYSA-N
XLogP2.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.25
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-thiepino[4,5-b]pyran?
The IUPAC name of 3,4-dihydro-2H-thiepino[4,5-b]pyran (CID 170000410) is 3,4-dihydro-2H-thiepino[4,5-b]pyran.
What is the SMILES notation for 3,4-dihydro-2H-thiepino[4,5-b]pyran?
The canonical SMILES for 3,4-dihydro-2H-thiepino[4,5-b]pyran is C1=CC2=C(C=CS1)OCCC2.
What is the InChIKey of 3,4-dihydro-2H-thiepino[4,5-b]pyran?
The InChIKey is LGKPABZIVRXPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10OS/c1-2-8-3-6-11-7-4-9(8)10-5-1/h3-4,6-7H,1-2,5H2.
What are the key properties of 3,4-dihydro-2H-thiepino[4,5-b]pyran?
3,4-dihydro-2H-thiepino[4,5-b]pyran has a molecular weight of 166.25 g/mol, XLogP of 2.83, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-thiepino[4,5-b]pyran is sourced from PubChem (CID 170000410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).