5-ethenyl-3,3-dimethyl-6-methylsulfanylazepine

C11H15NS — CID 143288910

IUPAC5-ethenyl-3,3-dimethyl-6-methylsulfanylazepine
SMILESC=CC1=CC(C)(C)C=NC=C1SC
InChIInChI=1S/C11H15NS/c1-5-9-6-11(2,3)8-12-7-10(9)13-4/h5-8H,1H2,2-4H3
InChIKeyBGUKBEZGDFWVAK-UHFFFAOYSA-N
MW193.31 g/mol
LogP3.41
Rot. Bonds2

About 5-ethenyl-3,3-dimethyl-6-methylsulfanylazepine

5-ethenyl-3,3-dimethyl-6-methylsulfanylazepine (PubChem CID 143288910) has the molecular formula C11H15NS and a molecular weight of 193.31 g/mol. Its IUPAC name is 5-ethenyl-3,3-dimethyl-6-methylsulfanylazepine.

Molecular Properties

Compound Name5-ethenyl-3,3-dimethyl-6-methylsulfanylazepine
PubChem CID143288910
Molecular FormulaC11H15NS
Molecular Weight193.31 g/mol
Exact Mass193.09
IUPAC Name5-ethenyl-3,3-dimethyl-6-methylsulfanylazepine
SMILESC=CC1=CC(C)(C)C=NC=C1SC
InChIInChI=1S/C11H15NS/c1-5-9-6-11(2,3)8-12-7-10(9)13-4/h5-8H,1H2,2-4H3
InChIKeyBGUKBEZGDFWVAK-UHFFFAOYSA-N
XLogP3.41
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.31
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5H-thieno[2,3-c]azepine
CID 90974805
3,3,6-Trimethylazepine
CID 91106496
3,3-Dimethyl-7-methylsulfanylazepine
CID 134365115
ethane;(Z)-N-(6-propyl-2,3-dihydrothiepin-7-yl)propan-1-imine
CID 141789675
methyl 5-methyl-3H-azepine-3-carboximidothioate
CID 142225884
3-Ethylsulfanyl-3-methylazepine
CID 142497794
N-[(1Z,3E)-3-methyl-2-methylsulfanylpenta-1,3-dienyl]ethanimine;prop-1-ene
CID 142809559
6-(1-ethenylsulfanylethenyl)-4H-azepine
CID 143076341
5,5-Dimethylthieno[2,3-c]azepine
CID 143248532
4-Ethenyl-6,6-dimethylazepine-3-thiol
CID 143260221
5,5-Dimethylthieno[2,3-c]azepine;ethane
CID 143335457
3,3-dimethyl-8,9-dihydro-6H-thiopyrano[4,3-b]azepine
CID 143533183

Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-3,3-dimethyl-6-methylsulfanylazepine?
The IUPAC name of 5-ethenyl-3,3-dimethyl-6-methylsulfanylazepine (CID 143288910) is 5-ethenyl-3,3-dimethyl-6-methylsulfanylazepine.
What is the SMILES notation for 5-ethenyl-3,3-dimethyl-6-methylsulfanylazepine?
The canonical SMILES for 5-ethenyl-3,3-dimethyl-6-methylsulfanylazepine is C=CC1=CC(C)(C)C=NC=C1SC.
What is the InChIKey of 5-ethenyl-3,3-dimethyl-6-methylsulfanylazepine?
The InChIKey is BGUKBEZGDFWVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NS/c1-5-9-6-11(2,3)8-12-7-10(9)13-4/h5-8H,1H2,2-4H3.
What are the key properties of 5-ethenyl-3,3-dimethyl-6-methylsulfanylazepine?
5-ethenyl-3,3-dimethyl-6-methylsulfanylazepine has a molecular weight of 193.31 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-3,3-dimethyl-6-methylsulfanylazepine is sourced from PubChem (CID 143288910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).