3-methyl-5-sulfanyl-2H-isoquinolin-1-one

C10H9NOS — CID 142195677

IUPAC3-methyl-5-sulfanyl-2H-isoquinolin-1-one
SMILESCc1cc2c(S)cccc2c(=O)[nH]1
InChIInChI=1S/C10H9NOS/c1-6-5-8-7(10(12)11-6)3-2-4-9(8)13/h2-5,13H,1H3,(H,11,12)
InChIKeyJFNNMWAXIGKMBH-UHFFFAOYSA-N
MW191.25 g/mol
LogP2.13
Rot. Bonds

About 3-methyl-5-sulfanyl-2H-isoquinolin-1-one

3-methyl-5-sulfanyl-2H-isoquinolin-1-one (PubChem CID 142195677) has the molecular formula C10H9NOS and a molecular weight of 191.25 g/mol. Its IUPAC name is 3-methyl-5-sulfanyl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-methyl-5-sulfanyl-2H-isoquinolin-1-one
PubChem CID142195677
Molecular FormulaC10H9NOS
Molecular Weight191.25 g/mol
Exact Mass191.04
IUPAC Name3-methyl-5-sulfanyl-2H-isoquinolin-1-one
SMILESCc1cc2c(S)cccc2c(=O)[nH]1
InChIInChI=1S/C10H9NOS/c1-6-5-8-7(10(12)11-6)3-2-4-9(8)13/h2-5,13H,1H3,(H,11,12)
InChIKeyJFNNMWAXIGKMBH-UHFFFAOYSA-N
XLogP2.13
TPSA32.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 52.13
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

3-methyl-2H-2-benzazepine-1,5-dione
CID 15271398
ethane;3-methyl-2H-isoquinolin-1-one
CID 144810835
6-fluoro-3,5-dimethyl-2H-isoquinolin-1-one
CID 114517589
3-methyl-2,9-dihydropyrido[3,4-b]indol-1-one
CID 12529019
3-methyl-2H-isoquinolin-1-one;3-methyl-4-nitro-2H-isoquinolin-1-one
CID 160598821
8-amino-2-methyl-1H-quinolin-4-one
CID 21448150
7-azatetracyclo[11.3.1.05,16.09,14]heptadeca-1(17),2,4,9,11,13,15-heptaene-6,8-dione
CID 173336202
3,22-dimethyl-8,17-diazatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,10,12,14,18,20-nonaene-9,16-dione
CID 22971523
3-(aminomethyl)-5-methyl-2H-isoquinolin-1-one
CID 84618695
8-methyl-11-nitro-7-azatricyclo[10.2.1.05,14]pentadeca-1(14),2,4,8,10,12-hexaen-6-one
CID 142261906
3-methyl-5H-phenanthridin-6-one
CID 59877971
3-chloro-4-methyl-2H-isoquinolin-1-one
CID 134913358

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-sulfanyl-2H-isoquinolin-1-one?
The IUPAC name of 3-methyl-5-sulfanyl-2H-isoquinolin-1-one (CID 142195677) is 3-methyl-5-sulfanyl-2H-isoquinolin-1-one.
What is the SMILES notation for 3-methyl-5-sulfanyl-2H-isoquinolin-1-one?
The canonical SMILES for 3-methyl-5-sulfanyl-2H-isoquinolin-1-one is Cc1cc2c(S)cccc2c(=O)[nH]1.
What is the InChIKey of 3-methyl-5-sulfanyl-2H-isoquinolin-1-one?
The InChIKey is JFNNMWAXIGKMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NOS/c1-6-5-8-7(10(12)11-6)3-2-4-9(8)13/h2-5,13H,1H3,(H,11,12).
What are the key properties of 3-methyl-5-sulfanyl-2H-isoquinolin-1-one?
3-methyl-5-sulfanyl-2H-isoquinolin-1-one has a molecular weight of 191.25 g/mol, XLogP of 2.13, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-sulfanyl-2H-isoquinolin-1-one is sourced from PubChem (CID 142195677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).