2,3,4,5,6,7-hexahydrothiopyrano[3,2-b]azepine

C9H13NS — CID 70557525

IUPAC2,3,4,5,6,7-hexahydrothiopyrano[3,2-b]azepine
SMILESC1=CC2=C(CCCS2)NCC1
InChIInChI=1S/C9H13NS/c1-2-6-10-8-4-3-7-11-9(8)5-1/h1,5,10H,2-4,6-7H2
InChIKeyKFKYHYFFQRYKCJ-UHFFFAOYSA-N
MW167.28 g/mol
LogP2.27
Rot. Bonds

About 2,3,4,5,6,7-hexahydrothiopyrano[3,2-b]azepine

2,3,4,5,6,7-hexahydrothiopyrano[3,2-b]azepine (PubChem CID 70557525) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is 2,3,4,5,6,7-hexahydrothiopyrano[3,2-b]azepine.

Molecular Properties

Compound Name2,3,4,5,6,7-hexahydrothiopyrano[3,2-b]azepine
PubChem CID70557525
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC Name2,3,4,5,6,7-hexahydrothiopyrano[3,2-b]azepine
SMILESC1=CC2=C(CCCS2)NCC1
InChIInChI=1S/C9H13NS/c1-2-6-10-8-4-3-7-11-9(8)5-1/h1,5,10H,2-4,6-7H2
InChIKeyKFKYHYFFQRYKCJ-UHFFFAOYSA-N
XLogP2.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6,7-hexahydrothiopyrano[3,2-b]azepine?
The IUPAC name of 2,3,4,5,6,7-hexahydrothiopyrano[3,2-b]azepine (CID 70557525) is 2,3,4,5,6,7-hexahydrothiopyrano[3,2-b]azepine.
What is the SMILES notation for 2,3,4,5,6,7-hexahydrothiopyrano[3,2-b]azepine?
The canonical SMILES for 2,3,4,5,6,7-hexahydrothiopyrano[3,2-b]azepine is C1=CC2=C(CCCS2)NCC1.
What is the InChIKey of 2,3,4,5,6,7-hexahydrothiopyrano[3,2-b]azepine?
The InChIKey is KFKYHYFFQRYKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS/c1-2-6-10-8-4-3-7-11-9(8)5-1/h1,5,10H,2-4,6-7H2.
What are the key properties of 2,3,4,5,6,7-hexahydrothiopyrano[3,2-b]azepine?
2,3,4,5,6,7-hexahydrothiopyrano[3,2-b]azepine has a molecular weight of 167.28 g/mol, XLogP of 2.27, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6,7-hexahydrothiopyrano[3,2-b]azepine is sourced from PubChem (CID 70557525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).