4-[(3aR,7aS)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-methylsulfanylbenzonitrile

C18H18N2O3S — CID 10149996

IUPAC4-[(3aR,7aS)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-methylsulfanylbenzonitrile
SMILESCSc1cc(N2C(=O)[C@@H]3[C@H](C2=O)C2(C)CCC3(C)O2)ccc1C#N
InChIInChI=1S/C18H18N2O3S/c1-17-6-7-18(2,23-17)14-13(17)15(21)20(16(14)22)11-5-4-10(9-19)12(8-11)24-3/h4-5,8,13-14H,6-7H2,1-3H3/t13-,14+,17?,18?
InChIKeyHARWZFCKGQYXLE-MWABVPJASA-N
MW342.42 g/mol
LogP2.73
Rot. Bonds2

About 4-[(3aR,7aS)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-methylsulfanylbenzonitrile

4-[(3aR,7aS)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-methylsulfanylbenzonitrile (PubChem CID 10149996) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 4-[(3aR,7aS)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-methylsulfanylbenzonitrile.

Molecular Properties

Compound Name4-[(3aR,7aS)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-methylsulfanylbenzonitrile
PubChem CID10149996
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name4-[(3aR,7aS)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-methylsulfanylbenzonitrile
SMILESCSc1cc(N2C(=O)[C@@H]3[C@H](C2=O)C2(C)CCC3(C)O2)ccc1C#N
InChIInChI=1S/C18H18N2O3S/c1-17-6-7-18(2,23-17)14-13(17)15(21)20(16(14)22)11-5-4-10(9-19)12(8-11)24-3/h4-5,8,13-14H,6-7H2,1-3H3/t13-,14+,17?,18?
InChIKeyHARWZFCKGQYXLE-MWABVPJASA-N
XLogP2.73
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,7aS)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-methylsulfanylbenzonitrile?
The IUPAC name of 4-[(3aR,7aS)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-methylsulfanylbenzonitrile (CID 10149996) is 4-[(3aR,7aS)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-methylsulfanylbenzonitrile.
What is the SMILES notation for 4-[(3aR,7aS)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-methylsulfanylbenzonitrile?
The canonical SMILES for 4-[(3aR,7aS)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-methylsulfanylbenzonitrile is CSc1cc(N2C(=O)[C@@H]3[C@H](C2=O)C2(C)CCC3(C)O2)ccc1C#N.
What is the InChIKey of 4-[(3aR,7aS)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-methylsulfanylbenzonitrile?
The InChIKey is HARWZFCKGQYXLE-MWABVPJASA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-17-6-7-18(2,23-17)14-13(17)15(21)20(16(14)22)11-5-4-10(9-19)12(8-11)24-3/h4-5,8,13-14H,6-7H2,1-3H3/t13-,14+,17?,18?.
What are the key properties of 4-[(3aR,7aS)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-methylsulfanylbenzonitrile?
4-[(3aR,7aS)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-methylsulfanylbenzonitrile has a molecular weight of 342.42 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,7aS)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-methylsulfanylbenzonitrile is sourced from PubChem (CID 10149996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).