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

C18H18N2O4S — CID 68545829

IUPAC4-[(3aR,4S,7R,7aS)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-methylsulfinylbenzonitrile
SMILESCS(=O)c1cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@]2(C)CC[C@]3(C)O2)ccc1C#N
InChIInChI=1S/C18H18N2O4S/c1-17-6-7-18(2,24-17)14-13(17)15(21)20(16(14)22)11-5-4-10(9-19)12(8-11)25(3)23/h4-5,8,13-14H,6-7H2,1-3H3/t13-,14+,17-,18+,25?
InChIKeyCFWODENMRMWODT-KXULHVPLSA-N
MW358.42 g/mol
LogP1.74
Rot. Bonds2

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

4-[(3aR,4S,7R,7aS)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-methylsulfinylbenzonitrile (PubChem CID 68545829) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is 4-[(3aR,4S,7R,7aS)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-methylsulfinylbenzonitrile.

Molecular Properties

Compound Name4-[(3aR,4S,7R,7aS)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-methylsulfinylbenzonitrile
PubChem CID68545829
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name4-[(3aR,4S,7R,7aS)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-methylsulfinylbenzonitrile
SMILESCS(=O)c1cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@]2(C)CC[C@]3(C)O2)ccc1C#N
InChIInChI=1S/C18H18N2O4S/c1-17-6-7-18(2,24-17)14-13(17)15(21)20(16(14)22)11-5-4-10(9-19)12(8-11)25(3)23/h4-5,8,13-14H,6-7H2,1-3H3/t13-,14+,17-,18+,25?
InChIKeyCFWODENMRMWODT-KXULHVPLSA-N
XLogP1.74
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 51.74
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,4S,7R,7aS)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-methylsulfinylbenzonitrile?
The IUPAC name of 4-[(3aR,4S,7R,7aS)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-methylsulfinylbenzonitrile (CID 68545829) is 4-[(3aR,4S,7R,7aS)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-methylsulfinylbenzonitrile.
What is the SMILES notation for 4-[(3aR,4S,7R,7aS)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-methylsulfinylbenzonitrile?
The canonical SMILES for 4-[(3aR,4S,7R,7aS)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-methylsulfinylbenzonitrile is CS(=O)c1cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@]2(C)CC[C@]3(C)O2)ccc1C#N.
What is the InChIKey of 4-[(3aR,4S,7R,7aS)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-methylsulfinylbenzonitrile?
The InChIKey is CFWODENMRMWODT-KXULHVPLSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-17-6-7-18(2,24-17)14-13(17)15(21)20(16(14)22)11-5-4-10(9-19)12(8-11)25(3)23/h4-5,8,13-14H,6-7H2,1-3H3/t13-,14+,17-,18+,25?.
What are the key properties of 4-[(3aR,4S,7R,7aS)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-methylsulfinylbenzonitrile?
4-[(3aR,4S,7R,7aS)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-methylsulfinylbenzonitrile has a molecular weight of 358.42 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,4S,7R,7aS)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-methylsulfinylbenzonitrile is sourced from PubChem (CID 68545829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).