1-sulfanyl-2,4-dihydro-1H-isoquinolin-3-one

C9H9NOS — CID 141177403

IUPAC1-sulfanyl-2,4-dihydro-1H-isoquinolin-3-one
SMILESO=C1Cc2ccccc2C(S)N1
InChIInChI=1S/C9H9NOS/c11-8-5-6-3-1-2-4-7(6)9(12)10-8/h1-4,9,12H,5H2,(H,10,11)
InChIKeyFTNKPIFHDROCHV-UHFFFAOYSA-N
MW179.24 g/mol
LogP1.29
Rot. Bonds

About 1-sulfanyl-2,4-dihydro-1H-isoquinolin-3-one

1-sulfanyl-2,4-dihydro-1H-isoquinolin-3-one (PubChem CID 141177403) has the molecular formula C9H9NOS and a molecular weight of 179.24 g/mol. Its IUPAC name is 1-sulfanyl-2,4-dihydro-1H-isoquinolin-3-one.

Molecular Properties

Compound Name1-sulfanyl-2,4-dihydro-1H-isoquinolin-3-one
PubChem CID141177403
Molecular FormulaC9H9NOS
Molecular Weight179.24 g/mol
Exact Mass179.04
IUPAC Name1-sulfanyl-2,4-dihydro-1H-isoquinolin-3-one
SMILESO=C1Cc2ccccc2C(S)N1
InChIInChI=1S/C9H9NOS/c11-8-5-6-3-1-2-4-7(6)9(12)10-8/h1-4,9,12H,5H2,(H,10,11)
InChIKeyFTNKPIFHDROCHV-UHFFFAOYSA-N
XLogP1.29
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(2-chlorophenyl)-2,4-dihydro-1H-isoquinolin-3-one
CID 737010
(1R)-1-(4-chlorophenyl)-2,4-dihydro-1H-isoquinolin-3-one
CID 737007
1-(2,6-dichlorophenyl)-2,4-dihydro-1H-isoquinolin-3-one
CID 2867658
1,3-dihydroindol-2-one;trihydrochloride
CID 66960013
6-methyl-6,11-dihydro-5H-benzo[c][1]benzazepine
CID 59778295
CID 58620221
CID 58620221
1,3-dihydroindol-2-one;ethane
CID 54350510
(1R)-1-(2-chlorophenyl)-6,7-dimethoxy-2,4-dihydro-1H-isoquinolin-3-one
CID 743951
(1S,8S)-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9,10-dione
CID 98163918
ethane;1-methyl-1,3-dihydroinden-2-one
CID 91072401
1-amino-7-benzyl-2,4-dihydro-1H-isoquinolin-3-one
CID 69270610
8,11-diazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,13,15,17-hexaen-9-one
CID 154330189

Frequently Asked Questions

What is the IUPAC name of 1-sulfanyl-2,4-dihydro-1H-isoquinolin-3-one?
The IUPAC name of 1-sulfanyl-2,4-dihydro-1H-isoquinolin-3-one (CID 141177403) is 1-sulfanyl-2,4-dihydro-1H-isoquinolin-3-one.
What is the SMILES notation for 1-sulfanyl-2,4-dihydro-1H-isoquinolin-3-one?
The canonical SMILES for 1-sulfanyl-2,4-dihydro-1H-isoquinolin-3-one is O=C1Cc2ccccc2C(S)N1.
What is the InChIKey of 1-sulfanyl-2,4-dihydro-1H-isoquinolin-3-one?
The InChIKey is FTNKPIFHDROCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NOS/c11-8-5-6-3-1-2-4-7(6)9(12)10-8/h1-4,9,12H,5H2,(H,10,11).
What are the key properties of 1-sulfanyl-2,4-dihydro-1H-isoquinolin-3-one?
1-sulfanyl-2,4-dihydro-1H-isoquinolin-3-one has a molecular weight of 179.24 g/mol, XLogP of 1.29, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfanyl-2,4-dihydro-1H-isoquinolin-3-one is sourced from PubChem (CID 141177403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).