5-cyclohepta-1,3,5-trien-1-yl-2-methylsulfanyl-3H-azepine

C14H15NS — CID 91581087

IUPAC5-cyclohepta-1,3,5-trien-1-yl-2-methylsulfanyl-3H-azepine
SMILESCSC1=NC=CC(C2=CC=CC=CC2)=CC1
InChIInChI=1S/C14H15NS/c1-16-14-9-8-13(10-11-15-14)12-6-4-2-3-5-7-12/h2-6,8,10-11H,7,9H2,1H3
InChIKeyRBSREGVLPJMZGF-UHFFFAOYSA-N
MW229.35 g/mol
LogP4.03
Rot. Bonds1

About 5-cyclohepta-1,3,5-trien-1-yl-2-methylsulfanyl-3H-azepine

5-cyclohepta-1,3,5-trien-1-yl-2-methylsulfanyl-3H-azepine (PubChem CID 91581087) has the molecular formula C14H15NS and a molecular weight of 229.35 g/mol. Its IUPAC name is 5-cyclohepta-1,3,5-trien-1-yl-2-methylsulfanyl-3H-azepine.

Molecular Properties

Compound Name5-cyclohepta-1,3,5-trien-1-yl-2-methylsulfanyl-3H-azepine
PubChem CID91581087
Molecular FormulaC14H15NS
Molecular Weight229.35 g/mol
Exact Mass229.09
IUPAC Name5-cyclohepta-1,3,5-trien-1-yl-2-methylsulfanyl-3H-azepine
SMILESCSC1=NC=CC(C2=CC=CC=CC2)=CC1
InChIInChI=1S/C14H15NS/c1-16-14-9-8-13(10-11-15-14)12-6-4-2-3-5-7-12/h2-6,8,10-11H,7,9H2,1H3
InChIKeyRBSREGVLPJMZGF-UHFFFAOYSA-N
XLogP4.03
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.35
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Launch Full Analysis

Related Compounds

(4-ethylcyclohepta-1,3,5,6-tetraen-1-yl) N-[(Z)-prop-1-enyl]ethanimidothioate
CID 142206857
10-Thia-2-azabicyclo[5.5.0]dodeca-1,3,5,7,11-pentaene
CID 153879265
(3E)-N-[(E)-but-1-enyl]-4,5-dimethyl-3-pentan-2-ylidenethiophen-2-imine
CID 154967455
2,6-bis(methylsulfanyl)-3H-azepine
CID 14115558
5-[(Z)-but-2-enyl]-7-methylsulfanyl-4H-azepine
CID 143115900

Frequently Asked Questions

What is the IUPAC name of 5-cyclohepta-1,3,5-trien-1-yl-2-methylsulfanyl-3H-azepine?
The IUPAC name of 5-cyclohepta-1,3,5-trien-1-yl-2-methylsulfanyl-3H-azepine (CID 91581087) is 5-cyclohepta-1,3,5-trien-1-yl-2-methylsulfanyl-3H-azepine.
What is the SMILES notation for 5-cyclohepta-1,3,5-trien-1-yl-2-methylsulfanyl-3H-azepine?
The canonical SMILES for 5-cyclohepta-1,3,5-trien-1-yl-2-methylsulfanyl-3H-azepine is CSC1=NC=CC(C2=CC=CC=CC2)=CC1.
What is the InChIKey of 5-cyclohepta-1,3,5-trien-1-yl-2-methylsulfanyl-3H-azepine?
The InChIKey is RBSREGVLPJMZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NS/c1-16-14-9-8-13(10-11-15-14)12-6-4-2-3-5-7-12/h2-6,8,10-11H,7,9H2,1H3.
What are the key properties of 5-cyclohepta-1,3,5-trien-1-yl-2-methylsulfanyl-3H-azepine?
5-cyclohepta-1,3,5-trien-1-yl-2-methylsulfanyl-3H-azepine has a molecular weight of 229.35 g/mol, XLogP of 4.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohepta-1,3,5-trien-1-yl-2-methylsulfanyl-3H-azepine is sourced from PubChem (CID 91581087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).