2-(2-sulfanylethyl)-4,5-dihydro-3H-2-benzazepin-1-one

C12H15NOS — CID 104526917

IUPAC2-(2-sulfanylethyl)-4,5-dihydro-3H-2-benzazepin-1-one
SMILESO=C1c2ccccc2CCCN1CCS
InChIInChI=1S/C12H15NOS/c14-12-11-6-2-1-4-10(11)5-3-7-13(12)8-9-15/h1-2,4,6,15H,3,5,7-9H2
InChIKeyDXZHJLITMSKDDY-UHFFFAOYSA-N
MW221.32 g/mol
LogP2.00
Rot. Bonds2

About 2-(2-sulfanylethyl)-4,5-dihydro-3H-2-benzazepin-1-one

2-(2-sulfanylethyl)-4,5-dihydro-3H-2-benzazepin-1-one (PubChem CID 104526917) has the molecular formula C12H15NOS and a molecular weight of 221.32 g/mol. Its IUPAC name is 2-(2-sulfanylethyl)-4,5-dihydro-3H-2-benzazepin-1-one.

Molecular Properties

Compound Name2-(2-sulfanylethyl)-4,5-dihydro-3H-2-benzazepin-1-one
PubChem CID104526917
Molecular FormulaC12H15NOS
Molecular Weight221.32 g/mol
Exact Mass221.09
IUPAC Name2-(2-sulfanylethyl)-4,5-dihydro-3H-2-benzazepin-1-one
SMILESO=C1c2ccccc2CCCN1CCS
InChIInChI=1S/C12H15NOS/c14-12-11-6-2-1-4-10(11)5-3-7-13(12)8-9-15/h1-2,4,6,15H,3,5,7-9H2
InChIKeyDXZHJLITMSKDDY-UHFFFAOYSA-N
XLogP2.00
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromopropyl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 104525155
2-(2-cyclopropylethyl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 113422912
4-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)butanenitrile
CID 113422827
2-[3-(tert-butylamino)propyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 104525226
2-[(2R)-2-aminopropyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 104525202
2-[2-(2-methylpropoxy)ethyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 106458025
2-(5-aminohexyl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 104525195
2-[2-(2-methylpyrazol-3-yl)ethyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 103015506
2-(2-piperidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one
CID 115773461
2-(2,3-dihydroxypropyl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 113422849
2-(3-pyrrolidin-2-ylpropyl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 104526005
2-(3-pyrrolidin-1-ylpropyl)-3,4-dihydroisoquinolin-1-one
CID 115773441

Frequently Asked Questions

What is the IUPAC name of 2-(2-sulfanylethyl)-4,5-dihydro-3H-2-benzazepin-1-one?
The IUPAC name of 2-(2-sulfanylethyl)-4,5-dihydro-3H-2-benzazepin-1-one (CID 104526917) is 2-(2-sulfanylethyl)-4,5-dihydro-3H-2-benzazepin-1-one.
What is the SMILES notation for 2-(2-sulfanylethyl)-4,5-dihydro-3H-2-benzazepin-1-one?
The canonical SMILES for 2-(2-sulfanylethyl)-4,5-dihydro-3H-2-benzazepin-1-one is O=C1c2ccccc2CCCN1CCS.
What is the InChIKey of 2-(2-sulfanylethyl)-4,5-dihydro-3H-2-benzazepin-1-one?
The InChIKey is DXZHJLITMSKDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS/c14-12-11-6-2-1-4-10(11)5-3-7-13(12)8-9-15/h1-2,4,6,15H,3,5,7-9H2.
What are the key properties of 2-(2-sulfanylethyl)-4,5-dihydro-3H-2-benzazepin-1-one?
2-(2-sulfanylethyl)-4,5-dihydro-3H-2-benzazepin-1-one has a molecular weight of 221.32 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-sulfanylethyl)-4,5-dihydro-3H-2-benzazepin-1-one is sourced from PubChem (CID 104526917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).