7-sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one

C10H11NOS — CID 43165333

IUPAC7-sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1CCCc2cc(S)ccc2N1
InChIInChI=1S/C10H11NOS/c12-10-3-1-2-7-6-8(13)4-5-9(7)11-10/h4-6,13H,1-3H2,(H,11,12)
InChIKeyNARQPFCVRTUSOO-UHFFFAOYSA-N
MW193.27 g/mol
LogP2.25
Rot. Bonds

About 7-sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one

7-sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 43165333) has the molecular formula C10H11NOS and a molecular weight of 193.27 g/mol. Its IUPAC name is 7-sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name7-sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID43165333
Molecular FormulaC10H11NOS
Molecular Weight193.27 g/mol
Exact Mass193.06
IUPAC Name7-sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1CCCc2cc(S)ccc2N1
InChIInChI=1S/C10H11NOS/c12-10-3-1-2-7-6-8(13)4-5-9(7)11-10/h4-6,13H,1-3H2,(H,11,12)
InChIKeyNARQPFCVRTUSOO-UHFFFAOYSA-N
XLogP2.25
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bicyclo[3.1.1]hepta-1(6),2,4-triene;6-sulfanyl-3,4-dihydro-1H-quinolin-2-one
CID 70557702
7-(2-aminoethyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 82190756
7-[(1R)-1-aminoethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 82759360
methane;1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 143703020
ethane;1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 91147283
7-(1-bromopropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61098978
7-[chloro(phenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61086259
7-[bromo-(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61096772
7-(2-oxopyrrolidin-3-yl)oxy-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 146084890
7-[amino(cyclopentyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 43342875
7-[amino-(4-chlorophenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 43342872
6-(2-sulfanylethyl)-3,4-dihydro-1H-quinolin-2-one
CID 82283516

Frequently Asked Questions

What is the IUPAC name of 7-sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 7-sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 43165333) is 7-sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 7-sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 7-sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one is O=C1CCCc2cc(S)ccc2N1.
What is the InChIKey of 7-sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is NARQPFCVRTUSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NOS/c12-10-3-1-2-7-6-8(13)4-5-9(7)11-10/h4-6,13H,1-3H2,(H,11,12).
What are the key properties of 7-sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
7-sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 193.27 g/mol, XLogP of 2.25, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 43165333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).