1,3-dioxo-2-[4-(2-sulfosulfanylethylamino)butyl]-3a,4,5,6,7,7a-hexahydroisoindole

C14H24N2O5S2 — CID 616945

IUPAC1,3-dioxo-2-[4-(2-sulfosulfanylethylamino)butyl]-3a,4,5,6,7,7a-hexahydroisoindole
SMILESO=C1C2CCCCC2C(=O)N1CCCCNCCSS(=O)(=O)O
InChIInChI=1S/C14H24N2O5S2/c17-13-11-5-1-2-6-12(11)14(18)16(13)9-4-3-7-15-8-10-22-23(19,20)21/h11-12,15H,1-10H2,(H,19,20,21)
InChIKeyVRDNKCZMOIYADL-UHFFFAOYSA-N
MW364.49 g/mol
LogP1.07
Rot. Bonds9

About 1,3-dioxo-2-[4-(2-sulfosulfanylethylamino)butyl]-3a,4,5,6,7,7a-hexahydroisoindole

1,3-dioxo-2-[4-(2-sulfosulfanylethylamino)butyl]-3a,4,5,6,7,7a-hexahydroisoindole (PubChem CID 616945) has the molecular formula C14H24N2O5S2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 1,3-dioxo-2-[4-(2-sulfosulfanylethylamino)butyl]-3a,4,5,6,7,7a-hexahydroisoindole.

Molecular Properties

Compound Name1,3-dioxo-2-[4-(2-sulfosulfanylethylamino)butyl]-3a,4,5,6,7,7a-hexahydroisoindole
PubChem CID616945
Molecular FormulaC14H24N2O5S2
Molecular Weight364.49 g/mol
Exact Mass364.11
IUPAC Name1,3-dioxo-2-[4-(2-sulfosulfanylethylamino)butyl]-3a,4,5,6,7,7a-hexahydroisoindole
SMILESO=C1C2CCCCC2C(=O)N1CCCCNCCSS(=O)(=O)O
InChIInChI=1S/C14H24N2O5S2/c17-13-11-5-1-2-6-12(11)14(18)16(13)9-4-3-7-15-8-10-22-23(19,20)21/h11-12,15H,1-10H2,(H,19,20,21)
InChIKeyVRDNKCZMOIYADL-UHFFFAOYSA-N
XLogP1.07
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dioxo-2-[4-(2-sulfosulfanylethylamino)butyl]-3a,4,5,6,7,7a-hexahydroisoindole?
The IUPAC name of 1,3-dioxo-2-[4-(2-sulfosulfanylethylamino)butyl]-3a,4,5,6,7,7a-hexahydroisoindole (CID 616945) is 1,3-dioxo-2-[4-(2-sulfosulfanylethylamino)butyl]-3a,4,5,6,7,7a-hexahydroisoindole.
What is the SMILES notation for 1,3-dioxo-2-[4-(2-sulfosulfanylethylamino)butyl]-3a,4,5,6,7,7a-hexahydroisoindole?
The canonical SMILES for 1,3-dioxo-2-[4-(2-sulfosulfanylethylamino)butyl]-3a,4,5,6,7,7a-hexahydroisoindole is O=C1C2CCCCC2C(=O)N1CCCCNCCSS(=O)(=O)O.
What is the InChIKey of 1,3-dioxo-2-[4-(2-sulfosulfanylethylamino)butyl]-3a,4,5,6,7,7a-hexahydroisoindole?
The InChIKey is VRDNKCZMOIYADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O5S2/c17-13-11-5-1-2-6-12(11)14(18)16(13)9-4-3-7-15-8-10-22-23(19,20)21/h11-12,15H,1-10H2,(H,19,20,21).
What are the key properties of 1,3-dioxo-2-[4-(2-sulfosulfanylethylamino)butyl]-3a,4,5,6,7,7a-hexahydroisoindole?
1,3-dioxo-2-[4-(2-sulfosulfanylethylamino)butyl]-3a,4,5,6,7,7a-hexahydroisoindole has a molecular weight of 364.49 g/mol, XLogP of 1.07, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxo-2-[4-(2-sulfosulfanylethylamino)butyl]-3a,4,5,6,7,7a-hexahydroisoindole is sourced from PubChem (CID 616945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).