2-tert-butylsulfanyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C12H17NO2S — CID 154283995

IUPAC2-tert-butylsulfanyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC(C)(C)SN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C12H17NO2S/c1-12(2,3)16-13-10(14)8-6-4-5-7-9(8)11(13)15/h4-5,8-9H,6-7H2,1-3H3
InChIKeyMODOXRAXLISWJP-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.38
Rot. Bonds1

About 2-tert-butylsulfanyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-tert-butylsulfanyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 154283995) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-tert-butylsulfanyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID154283995
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name2-tert-butylsulfanyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC(C)(C)SN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C12H17NO2S/c1-12(2,3)16-13-10(14)8-6-4-5-7-9(8)11(13)15/h4-5,8-9H,6-7H2,1-3H3
InChIKeyMODOXRAXLISWJP-UHFFFAOYSA-N
XLogP2.38
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-tert-butylsulfanyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione 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

(3aS,7aR)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11030173
naphthalene;2-(1,1,2,2-tetrachloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 87816158
2-(2,2,2-trichloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 101314973
2-(3-hydroxy-2,2-dimethylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 113294587
(3aS,7aR)-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 106246353
3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4,4-dimethylpentanoic acid
CID 104962883
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-methylbutanoic acid
CID 104962858
2-ethenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 14094558
(1R,6R)-7-methyl-7-azabicyclo[4.2.0]oct-3-en-8-one
CID 94036979
2-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 106146365
1H-benzimidazole;2-(1,1,2,2-tetrachloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 87925420
methyl N'-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)carbamimidothioate
CID 170896524

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-tert-butylsulfanyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 154283995) is 2-tert-butylsulfanyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-tert-butylsulfanyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-tert-butylsulfanyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC(C)(C)SN1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of 2-tert-butylsulfanyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is MODOXRAXLISWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-12(2,3)16-13-10(14)8-6-4-5-7-9(8)11(13)15/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of 2-tert-butylsulfanyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-tert-butylsulfanyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 239.34 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 154283995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).