2-(4-methylsulfanylpyrrolidin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine

C15H22N2S — CID 82760577

IUPAC2-(4-methylsulfanylpyrrolidin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine
SMILESCSC1CNCC1N1CCCc2ccccc2C1
InChIInChI=1S/C15H22N2S/c1-18-15-10-16-9-14(15)17-8-4-7-12-5-2-3-6-13(12)11-17/h2-3,5-6,14-16H,4,7-11H2,1H3
InChIKeyFFQBDTURZZHCEJ-UHFFFAOYSA-N
MW262.42 g/mol
LogP2.14
Rot. Bonds2

About 2-(4-methylsulfanylpyrrolidin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine

2-(4-methylsulfanylpyrrolidin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine (PubChem CID 82760577) has the molecular formula C15H22N2S and a molecular weight of 262.42 g/mol. Its IUPAC name is 2-(4-methylsulfanylpyrrolidin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine.

Molecular Properties

Compound Name2-(4-methylsulfanylpyrrolidin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine
PubChem CID82760577
Molecular FormulaC15H22N2S
Molecular Weight262.42 g/mol
Exact Mass262.15
IUPAC Name2-(4-methylsulfanylpyrrolidin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine
SMILESCSC1CNCC1N1CCCc2ccccc2C1
InChIInChI=1S/C15H22N2S/c1-18-15-10-16-9-14(15)17-8-4-7-12-5-2-3-6-13(12)11-17/h2-3,5-6,14-16H,4,7-11H2,1H3
InChIKeyFFQBDTURZZHCEJ-UHFFFAOYSA-N
XLogP2.14
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfanylpyrrolidin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine?
The IUPAC name of 2-(4-methylsulfanylpyrrolidin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine (CID 82760577) is 2-(4-methylsulfanylpyrrolidin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine.
What is the SMILES notation for 2-(4-methylsulfanylpyrrolidin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine?
The canonical SMILES for 2-(4-methylsulfanylpyrrolidin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine is CSC1CNCC1N1CCCc2ccccc2C1.
What is the InChIKey of 2-(4-methylsulfanylpyrrolidin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine?
The InChIKey is FFQBDTURZZHCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2S/c1-18-15-10-16-9-14(15)17-8-4-7-12-5-2-3-6-13(12)11-17/h2-3,5-6,14-16H,4,7-11H2,1H3.
What are the key properties of 2-(4-methylsulfanylpyrrolidin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine?
2-(4-methylsulfanylpyrrolidin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine has a molecular weight of 262.42 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfanylpyrrolidin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine is sourced from PubChem (CID 82760577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).