2-methyl-6-sulfanyl-3H-isoindol-1-one

C9H9NOS — CID 146588374

IUPAC2-methyl-6-sulfanyl-3H-isoindol-1-one
SMILESCN1Cc2ccc(S)cc2C1=O
InChIInChI=1S/C9H9NOS/c1-10-5-6-2-3-7(12)4-8(6)9(10)11/h2-4,12H,5H2,1H3
InChIKeyPJIIJXJYHNMICW-UHFFFAOYSA-N
MW179.24 g/mol
LogP1.56
Rot. Bonds

About 2-methyl-6-sulfanyl-3H-isoindol-1-one

2-methyl-6-sulfanyl-3H-isoindol-1-one (PubChem CID 146588374) has the molecular formula C9H9NOS and a molecular weight of 179.24 g/mol. Its IUPAC name is 2-methyl-6-sulfanyl-3H-isoindol-1-one.

Molecular Properties

Compound Name2-methyl-6-sulfanyl-3H-isoindol-1-one
PubChem CID146588374
Molecular FormulaC9H9NOS
Molecular Weight179.24 g/mol
Exact Mass179.04
IUPAC Name2-methyl-6-sulfanyl-3H-isoindol-1-one
SMILESCN1Cc2ccc(S)cc2C1=O
InChIInChI=1S/C9H9NOS/c1-10-5-6-2-3-7(12)4-8(6)9(10)11/h2-4,12H,5H2,1H3
InChIKeyPJIIJXJYHNMICW-UHFFFAOYSA-N
XLogP1.56
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 51.56
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

6-tert-butyl-2-methyl-3H-isoindol-1-one
CID 58124079
ethane;2-methyl-6-propan-2-yl-3H-isoindol-1-one
CID 164902233
6-(aminomethyl)-2-methyl-3H-isoindol-1-one
CID 83816625
3-(2-methyl-3-oxo-1H-isoindol-5-yl)propanal
CID 117291557
2-methyl-6-(trifluoromethoxy)-3H-isoindol-1-one
CID 71177037
6-(1-aminocyclobutyl)-2-methyl-3H-isoindol-1-one
CID 117308363
(2-methyl-3-oxo-1H-isoindol-5-yl) ethanesulfonate
CID 175608479
6-(5-amino-1-methylpyrazol-3-yl)-2-methyl-3H-isoindol-1-one
CID 117357788
2-(2-methyl-3-oxo-1H-isoindol-5-yl)ethanesulfonyl chloride
CID 84713676
ethane;2-methyl-3H-isoindol-1-one;propane
CID 171626915
6-[2-(dimethylamino)ethoxy]-2-methyl-3H-isoindol-1-one
CID 70886803
4-bromo-2-methyl-3H-isoindol-1-one;6-bromo-2-methyl-3H-isoindol-1-one;ethane
CID 142597111

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-sulfanyl-3H-isoindol-1-one?
The IUPAC name of 2-methyl-6-sulfanyl-3H-isoindol-1-one (CID 146588374) is 2-methyl-6-sulfanyl-3H-isoindol-1-one.
What is the SMILES notation for 2-methyl-6-sulfanyl-3H-isoindol-1-one?
The canonical SMILES for 2-methyl-6-sulfanyl-3H-isoindol-1-one is CN1Cc2ccc(S)cc2C1=O.
What is the InChIKey of 2-methyl-6-sulfanyl-3H-isoindol-1-one?
The InChIKey is PJIIJXJYHNMICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NOS/c1-10-5-6-2-3-7(12)4-8(6)9(10)11/h2-4,12H,5H2,1H3.
What are the key properties of 2-methyl-6-sulfanyl-3H-isoindol-1-one?
2-methyl-6-sulfanyl-3H-isoindol-1-one has a molecular weight of 179.24 g/mol, XLogP of 1.56, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-sulfanyl-3H-isoindol-1-one is sourced from PubChem (CID 146588374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).