3-methyl-3-(methyldisulfanyl)azepine

C8H11NS2 — CID 149206048

IUPAC3-methyl-3-(methyldisulfanyl)azepine
SMILESCSSC1(C)C=CC=CN=C1
InChIInChI=1S/C8H11NS2/c1-8(11-10-2)5-3-4-6-9-7-8/h3-7H,1-2H3
InChIKeyXFPZOOUHLRYVHX-UHFFFAOYSA-N
MW185.32 g/mol
LogP2.91
Rot. Bonds2

About 3-methyl-3-(methyldisulfanyl)azepine

3-methyl-3-(methyldisulfanyl)azepine (PubChem CID 149206048) has the molecular formula C8H11NS2 and a molecular weight of 185.32 g/mol. Its IUPAC name is 3-methyl-3-(methyldisulfanyl)azepine.

Molecular Properties

Compound Name3-methyl-3-(methyldisulfanyl)azepine
PubChem CID149206048
Molecular FormulaC8H11NS2
Molecular Weight185.32 g/mol
Exact Mass185.03
IUPAC Name3-methyl-3-(methyldisulfanyl)azepine
SMILESCSSC1(C)C=CC=CN=C1
InChIInChI=1S/C8H11NS2/c1-8(11-10-2)5-3-4-6-9-7-8/h3-7H,1-2H3
InChIKeyXFPZOOUHLRYVHX-UHFFFAOYSA-N
XLogP2.91
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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

Computed Properties (RDKit)

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

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Related Compounds

7-(Methylsulfanyl)-3h-azepine
CID 129743065
3,3,5-Trimethylazepine
CID 68264481
3,3-Dimethylazepine
CID 69925035
3-Methyl-3-[(3-methylazepin-3-yl)disulfanyl]-1-azacycloocta-1,4,6,7-tetraene
CID 91511826
6-(Ethylideneamino)hexa-3,5-diene-1-thiol
CID 124001752
6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4H-azepine-2-thiol
CID 129312261
3,3-Dimethyl-7-(propan-2-yldisulfanyl)azepine
CID 134275155
3,3-Dimethyl-7-methylsulfanylazepine
CID 134365115
3-methyl-3-[(E)-prop-1-enyl]azepine
CID 139493659
3,3-Dimethylazepine;ethane
CID 141792365
ethane;4-methyl-3H-azepine
CID 141823645
(4Z,7Z)-3,6-dimethylazocine-3,6-dithiol
CID 141825228

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(methyldisulfanyl)azepine?
The IUPAC name of 3-methyl-3-(methyldisulfanyl)azepine (CID 149206048) is 3-methyl-3-(methyldisulfanyl)azepine.
What is the SMILES notation for 3-methyl-3-(methyldisulfanyl)azepine?
The canonical SMILES for 3-methyl-3-(methyldisulfanyl)azepine is CSSC1(C)C=CC=CN=C1.
What is the InChIKey of 3-methyl-3-(methyldisulfanyl)azepine?
The InChIKey is XFPZOOUHLRYVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NS2/c1-8(11-10-2)5-3-4-6-9-7-8/h3-7H,1-2H3.
What are the key properties of 3-methyl-3-(methyldisulfanyl)azepine?
3-methyl-3-(methyldisulfanyl)azepine has a molecular weight of 185.32 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(methyldisulfanyl)azepine is sourced from PubChem (CID 149206048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).