2,6-bis(methylsulfanyl)-3H-azepine

C8H11NS2 — CID 14115558

IUPAC2,6-bis(methylsulfanyl)-3H-azepine
SMILESCSC1=CN=C(SC)CC=C1
InChIInChI=1S/C8H11NS2/c1-10-7-4-3-5-8(11-2)9-6-7/h3-4,6H,5H2,1-2H3
InChIKeyBALWRGCCRCZSHZ-UHFFFAOYSA-N
MW185.32 g/mol
LogP2.91
Rot. Bonds1

About 2,6-bis(methylsulfanyl)-3H-azepine

2,6-bis(methylsulfanyl)-3H-azepine (PubChem CID 14115558) has the molecular formula C8H11NS2 and a molecular weight of 185.32 g/mol. Its IUPAC name is 2,6-bis(methylsulfanyl)-3H-azepine.

Molecular Properties

Compound Name2,6-bis(methylsulfanyl)-3H-azepine
PubChem CID14115558
Molecular FormulaC8H11NS2
Molecular Weight185.32 g/mol
Exact Mass185.03
IUPAC Name2,6-bis(methylsulfanyl)-3H-azepine
SMILESCSC1=CN=C(SC)CC=C1
InChIInChI=1S/C8H11NS2/c1-10-7-4-3-5-8(11-2)9-6-7/h3-4,6H,5H2,1-2H3
InChIKeyBALWRGCCRCZSHZ-UHFFFAOYSA-N
XLogP2.91
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.32
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-cyclohepta-1,3,5-trien-1-yl-2-methylsulfanyl-3H-azepine
CID 91581087
2-methyl-6-methylsulfanyl-3H-azepine
CID 142858939
(Z)-N-ethenyl-1-(ethyl-methyl-methylsulfanyl-lambda4-sulfanyl)pent-3-en-1-imine
CID 146420053

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(methylsulfanyl)-3H-azepine?
The IUPAC name of 2,6-bis(methylsulfanyl)-3H-azepine (CID 14115558) is 2,6-bis(methylsulfanyl)-3H-azepine.
What is the SMILES notation for 2,6-bis(methylsulfanyl)-3H-azepine?
The canonical SMILES for 2,6-bis(methylsulfanyl)-3H-azepine is CSC1=CN=C(SC)CC=C1.
What is the InChIKey of 2,6-bis(methylsulfanyl)-3H-azepine?
The InChIKey is BALWRGCCRCZSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NS2/c1-10-7-4-3-5-8(11-2)9-6-7/h3-4,6H,5H2,1-2H3.
What are the key properties of 2,6-bis(methylsulfanyl)-3H-azepine?
2,6-bis(methylsulfanyl)-3H-azepine has a molecular weight of 185.32 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(methylsulfanyl)-3H-azepine is sourced from PubChem (CID 14115558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).