3-methyl-2,3-dihydroisoindole-1-thione

C9H9NS — CID 102444637

IUPAC3-methyl-2,3-dihydroisoindole-1-thione
SMILESCC1NC(=S)c2ccccc21
InChIInChI=1S/C9H9NS/c1-6-7-4-2-3-5-8(7)9(11)10-6/h2-6H,1H3,(H,10,11)
InChIKeyGBOKGDYXKHYNJN-UHFFFAOYSA-N
MW163.25 g/mol
LogP2.03
Rot. Bonds

About 3-methyl-2,3-dihydroisoindole-1-thione

3-methyl-2,3-dihydroisoindole-1-thione (PubChem CID 102444637) has the molecular formula C9H9NS and a molecular weight of 163.25 g/mol. Its IUPAC name is 3-methyl-2,3-dihydroisoindole-1-thione.

Molecular Properties

Compound Name3-methyl-2,3-dihydroisoindole-1-thione
PubChem CID102444637
Molecular FormulaC9H9NS
Molecular Weight163.25 g/mol
Exact Mass163.05
IUPAC Name3-methyl-2,3-dihydroisoindole-1-thione
SMILESCC1NC(=S)c2ccccc21
InChIInChI=1S/C9H9NS/c1-6-7-4-2-3-5-8(7)9(11)10-6/h2-6H,1H3,(H,10,11)
InChIKeyGBOKGDYXKHYNJN-UHFFFAOYSA-N
XLogP2.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.25
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-methylidene-1,2-dihydroisoindole
CID 135173491
3-benzyl-2,3-dihydroisoindole-1-thione
CID 102444640
3-methyl-3,4-dihydro-2H-1,4-benzothiazepine-5-thione
CID 130009663
(4S)-1-methyl-4-methylsulfanyl-2,4-dihydro-1H-isoquinolin-3-one
CID 54101567
9-deuterio-9-methylfluorene
CID 169301704
(3S,4S)-3,4-dimethyl-3,4-dihydro-2H-isoquinolin-1-one
CID 124583389
3,4-dimethyl-3,4-dihydro-2H-isoquinolin-1-one
CID 59874658
1-methyl-3-phenyl-2,3-dihydro-1H-isoquinolin-4-one
CID 20720956
lithium 9-ethyl-9H-fluorene
CID 23225742
9-fluoro-9H-fluorene
CID 12685099
1-[(1R,2S)-2-methylcyclobutyl]-2-phenylbenzene
CID 162408890
6-methyl-6,11-dihydro-5H-benzo[c][1]benzazepine
CID 59778295

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2,3-dihydroisoindole-1-thione?
The IUPAC name of 3-methyl-2,3-dihydroisoindole-1-thione (CID 102444637) is 3-methyl-2,3-dihydroisoindole-1-thione.
What is the SMILES notation for 3-methyl-2,3-dihydroisoindole-1-thione?
The canonical SMILES for 3-methyl-2,3-dihydroisoindole-1-thione is CC1NC(=S)c2ccccc21.
What is the InChIKey of 3-methyl-2,3-dihydroisoindole-1-thione?
The InChIKey is GBOKGDYXKHYNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NS/c1-6-7-4-2-3-5-8(7)9(11)10-6/h2-6H,1H3,(H,10,11).
What are the key properties of 3-methyl-2,3-dihydroisoindole-1-thione?
3-methyl-2,3-dihydroisoindole-1-thione has a molecular weight of 163.25 g/mol, XLogP of 2.03, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,3-dihydroisoindole-1-thione is sourced from PubChem (CID 102444637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).