5-[(Z)-but-2-enyl]-7-methylsulfanyl-4H-azepine

C11H15NS — CID 143115900

IUPAC5-[(Z)-but-2-enyl]-7-methylsulfanyl-4H-azepine
SMILESC/C=C\CC1=CC(SC)=NC=CC1
InChIInChI=1S/C11H15NS/c1-3-4-6-10-7-5-8-12-11(9-10)13-2/h3-5,8-9H,6-7H2,1-2H3/b4-3-
InChIKeyJHQHOZKAWPLXIX-ARJAWSKDSA-N
MW193.31 g/mol
LogP3.56
Rot. Bonds2

About 5-[(Z)-but-2-enyl]-7-methylsulfanyl-4H-azepine

5-[(Z)-but-2-enyl]-7-methylsulfanyl-4H-azepine (PubChem CID 143115900) has the molecular formula C11H15NS and a molecular weight of 193.31 g/mol. Its IUPAC name is 5-[(Z)-but-2-enyl]-7-methylsulfanyl-4H-azepine.

Molecular Properties

Compound Name5-[(Z)-but-2-enyl]-7-methylsulfanyl-4H-azepine
PubChem CID143115900
Molecular FormulaC11H15NS
Molecular Weight193.31 g/mol
Exact Mass193.09
IUPAC Name5-[(Z)-but-2-enyl]-7-methylsulfanyl-4H-azepine
SMILESC/C=C\CC1=CC(SC)=NC=CC1
InChIInChI=1S/C11H15NS/c1-3-4-6-10-7-5-8-12-11(9-10)13-2/h3-5,8-9H,6-7H2,1-2H3/b4-3-
InChIKeyJHQHOZKAWPLXIX-ARJAWSKDSA-N
XLogP3.56
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 ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-cyclohepta-1,3,5-trien-1-yl-2-methylsulfanyl-3H-azepine
CID 91581087
4-Methyl-4-methylsulfanylazepine
CID 138721240
(4-ethylcyclohepta-1,3,5,6-tetraen-1-yl) N-[(Z)-prop-1-enyl]ethanimidothioate
CID 142206857
4,4-Dimethyl-7-methylsulfanylazepine
CID 143885496
ethane;ethenyl (Z)-N-ethenylpent-2-enimidothioate
CID 143891117
ethenyl (E)-N-ethenylhex-2-enimidothioate;2-methylpropane
CID 143891680
ethane;ethenyl (E)-N-ethenylhex-2-enimidothioate
CID 143891713
4-methyl-7-methylsulfanyl-4H-azepine
CID 144617439
3-methylidene-2-[(Z)-2-methylsulfanylprop-1-enyl]-4H-pyridine
CID 170187969
ethenyl (Z)-N-ethenylpent-2-enimidothioate
CID 143891118
ethenyl (E)-N-ethenylhex-2-enimidothioate
CID 143891681

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-but-2-enyl]-7-methylsulfanyl-4H-azepine?
The IUPAC name of 5-[(Z)-but-2-enyl]-7-methylsulfanyl-4H-azepine (CID 143115900) is 5-[(Z)-but-2-enyl]-7-methylsulfanyl-4H-azepine.
What is the SMILES notation for 5-[(Z)-but-2-enyl]-7-methylsulfanyl-4H-azepine?
The canonical SMILES for 5-[(Z)-but-2-enyl]-7-methylsulfanyl-4H-azepine is C/C=C\CC1=CC(SC)=NC=CC1.
What is the InChIKey of 5-[(Z)-but-2-enyl]-7-methylsulfanyl-4H-azepine?
The InChIKey is JHQHOZKAWPLXIX-ARJAWSKDSA-N. The full InChI is InChI=1S/C11H15NS/c1-3-4-6-10-7-5-8-12-11(9-10)13-2/h3-5,8-9H,6-7H2,1-2H3/b4-3-.
What are the key properties of 5-[(Z)-but-2-enyl]-7-methylsulfanyl-4H-azepine?
5-[(Z)-but-2-enyl]-7-methylsulfanyl-4H-azepine has a molecular weight of 193.31 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-but-2-enyl]-7-methylsulfanyl-4H-azepine is sourced from PubChem (CID 143115900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).