3-sulfanyl-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one

C13H17NOS — CID 107030708

IUPAC3-sulfanyl-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one
SMILESO=C(CCS)N1CCc2ccccc2CC1
InChIInChI=1S/C13H17NOS/c15-13(7-10-16)14-8-5-11-3-1-2-4-12(11)6-9-14/h1-4,16H,5-10H2
InChIKeyJMSUFLMBVHPEJD-UHFFFAOYSA-N
MW235.35 g/mol
LogP1.93
Rot. Bonds2

About 3-sulfanyl-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one

3-sulfanyl-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one (PubChem CID 107030708) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is 3-sulfanyl-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one.

Molecular Properties

Compound Name3-sulfanyl-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one
PubChem CID107030708
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name3-sulfanyl-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one
SMILESO=C(CCS)N1CCc2ccccc2CC1
InChIInChI=1S/C13H17NOS/c15-13(7-10-16)14-8-5-11-3-1-2-4-12(11)6-9-14/h1-4,16H,5-10H2
InChIKeyJMSUFLMBVHPEJD-UHFFFAOYSA-N
XLogP1.93
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 51.93
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

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 27396946
2-propan-2-yloxy-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 112691124
1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 19375487
methyl (2S)-2-amino-5-oxo-5-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pentanoate
CID 156858154
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 109017206
4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanenitrile
CID 82113579
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyrrolidine-2,5-dione
CID 18108216
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-1-ylpropan-1-one
CID 110688293
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propan-1-one
CID 110852332
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone
CID 4016207

Frequently Asked Questions

What is the IUPAC name of 3-sulfanyl-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one?
The IUPAC name of 3-sulfanyl-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one (CID 107030708) is 3-sulfanyl-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one.
What is the SMILES notation for 3-sulfanyl-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one?
The canonical SMILES for 3-sulfanyl-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one is O=C(CCS)N1CCc2ccccc2CC1.
What is the InChIKey of 3-sulfanyl-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one?
The InChIKey is JMSUFLMBVHPEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c15-13(7-10-16)14-8-5-11-3-1-2-4-12(11)6-9-14/h1-4,16H,5-10H2.
What are the key properties of 3-sulfanyl-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one?
3-sulfanyl-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one has a molecular weight of 235.35 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanyl-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one is sourced from PubChem (CID 107030708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).