6H-[1,4]dithiepino[6,5-b]pyridine

C8H7NS2 — CID 54376309

IUPAC6H-[1,4]dithiepino[6,5-b]pyridine
SMILESc1c[nH]c2csccsc-2c1
InChIInChI=1S/C8H7NS2/c1-2-8-7(9-3-1)6-10-4-5-11-8/h1-6,9H
InChIKeyUWSVIEYEOLLVFQ-UHFFFAOYSA-N
MW181.29 g/mol
LogP3.37
Rot. Bonds

About 6H-[1,4]dithiepino[6,5-b]pyridine

6H-[1,4]dithiepino[6,5-b]pyridine (PubChem CID 54376309) has the molecular formula C8H7NS2 and a molecular weight of 181.29 g/mol. Its IUPAC name is 6H-[1,4]dithiepino[6,5-b]pyridine.

Molecular Properties

Compound Name6H-[1,4]dithiepino[6,5-b]pyridine
PubChem CID54376309
Molecular FormulaC8H7NS2
Molecular Weight181.29 g/mol
Exact Mass181.00
IUPAC Name6H-[1,4]dithiepino[6,5-b]pyridine
SMILESc1c[nH]c2csccsc-2c1
InChIInChI=1S/C8H7NS2/c1-2-8-7(9-3-1)6-10-4-5-11-8/h1-6,9H
InChIKeyUWSVIEYEOLLVFQ-UHFFFAOYSA-N
XLogP3.37
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.29
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6H-[1,4]dithiepino[6,5-b]pyridine?
The IUPAC name of 6H-[1,4]dithiepino[6,5-b]pyridine (CID 54376309) is 6H-[1,4]dithiepino[6,5-b]pyridine.
What is the SMILES notation for 6H-[1,4]dithiepino[6,5-b]pyridine?
The canonical SMILES for 6H-[1,4]dithiepino[6,5-b]pyridine is c1c[nH]c2csccsc-2c1.
What is the InChIKey of 6H-[1,4]dithiepino[6,5-b]pyridine?
The InChIKey is UWSVIEYEOLLVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NS2/c1-2-8-7(9-3-1)6-10-4-5-11-8/h1-6,9H.
What are the key properties of 6H-[1,4]dithiepino[6,5-b]pyridine?
6H-[1,4]dithiepino[6,5-b]pyridine has a molecular weight of 181.29 g/mol, XLogP of 3.37, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6H-[1,4]dithiepino[6,5-b]pyridine is sourced from PubChem (CID 54376309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).