3-methyl-3-[(3-methylazepin-3-yl)disulfanyl]-1-azacycloocta-1,4,6,7-tetraene

C15H16N2S2 — CID 91511826

IUPAC3-methyl-3-[(3-methylazepin-3-yl)disulfanyl]-1-azacycloocta-1,4,6,7-tetraene
SMILESCC1(SSC2(C)C=CC=C=C/N=C\2)C=CC=CN=C1
InChIInChI=1S/C15H16N2S2/c1-14(8-4-3-6-10-16-12-14)18-19-15(2)9-5-7-11-17-13-15/h3-5,7-13H,1-2H3/b8-4?,16-12-
InChIKeyKQDVIYXSIUWXSN-WLYGGJLKSA-N
MW288.44 g/mol
LogP4.35
Rot. Bonds3

About 3-methyl-3-[(3-methylazepin-3-yl)disulfanyl]-1-azacycloocta-1,4,6,7-tetraene

3-methyl-3-[(3-methylazepin-3-yl)disulfanyl]-1-azacycloocta-1,4,6,7-tetraene (PubChem CID 91511826) has the molecular formula C15H16N2S2 and a molecular weight of 288.44 g/mol. Its IUPAC name is 3-methyl-3-[(3-methylazepin-3-yl)disulfanyl]-1-azacycloocta-1,4,6,7-tetraene.

Molecular Properties

Compound Name3-methyl-3-[(3-methylazepin-3-yl)disulfanyl]-1-azacycloocta-1,4,6,7-tetraene
PubChem CID91511826
Molecular FormulaC15H16N2S2
Molecular Weight288.44 g/mol
Exact Mass288.08
IUPAC Name3-methyl-3-[(3-methylazepin-3-yl)disulfanyl]-1-azacycloocta-1,4,6,7-tetraene
SMILESCC1(SSC2(C)C=CC=C=C/N=C\2)C=CC=CN=C1
InChIInChI=1S/C15H16N2S2/c1-14(8-4-3-6-10-16-12-14)18-19-15(2)9-5-7-11-17-13-15/h3-5,7-13H,1-2H3/b8-4?,16-12-
InChIKeyKQDVIYXSIUWXSN-WLYGGJLKSA-N
XLogP4.35
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[(3-methylazepin-3-yl)disulfanyl]-1-azacycloocta-1,4,6,7-tetraene?
The IUPAC name of 3-methyl-3-[(3-methylazepin-3-yl)disulfanyl]-1-azacycloocta-1,4,6,7-tetraene (CID 91511826) is 3-methyl-3-[(3-methylazepin-3-yl)disulfanyl]-1-azacycloocta-1,4,6,7-tetraene.
What is the SMILES notation for 3-methyl-3-[(3-methylazepin-3-yl)disulfanyl]-1-azacycloocta-1,4,6,7-tetraene?
The canonical SMILES for 3-methyl-3-[(3-methylazepin-3-yl)disulfanyl]-1-azacycloocta-1,4,6,7-tetraene is CC1(SSC2(C)C=CC=C=C/N=C\2)C=CC=CN=C1.
What is the InChIKey of 3-methyl-3-[(3-methylazepin-3-yl)disulfanyl]-1-azacycloocta-1,4,6,7-tetraene?
The InChIKey is KQDVIYXSIUWXSN-WLYGGJLKSA-N. The full InChI is InChI=1S/C15H16N2S2/c1-14(8-4-3-6-10-16-12-14)18-19-15(2)9-5-7-11-17-13-15/h3-5,7-13H,1-2H3/b8-4?,16-12-.
What are the key properties of 3-methyl-3-[(3-methylazepin-3-yl)disulfanyl]-1-azacycloocta-1,4,6,7-tetraene?
3-methyl-3-[(3-methylazepin-3-yl)disulfanyl]-1-azacycloocta-1,4,6,7-tetraene has a molecular weight of 288.44 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[(3-methylazepin-3-yl)disulfanyl]-1-azacycloocta-1,4,6,7-tetraene is sourced from PubChem (CID 91511826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).