2-(2,2-dimethyl-3-sulfanylpropyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

C14H23NO2S — CID 114514092

IUPAC2-(2,2-dimethyl-3-sulfanylpropyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCCC1CC2C(=O)N(CC(C)(C)CS)C(=O)C2C1
InChIInChI=1S/C14H23NO2S/c1-4-9-5-10-11(6-9)13(17)15(12(10)16)7-14(2,3)8-18/h9-11,18H,4-8H2,1-3H3
InChIKeyGKKNUFUXTUPVHR-UHFFFAOYSA-N
MW269.41 g/mol
LogP2.36
Rot. Bonds4

About 2-(2,2-dimethyl-3-sulfanylpropyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

2-(2,2-dimethyl-3-sulfanylpropyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (PubChem CID 114514092) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is 2-(2,2-dimethyl-3-sulfanylpropyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name2-(2,2-dimethyl-3-sulfanylpropyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
PubChem CID114514092
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC Name2-(2,2-dimethyl-3-sulfanylpropyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCCC1CC2C(=O)N(CC(C)(C)CS)C(=O)C2C1
InChIInChI=1S/C14H23NO2S/c1-4-9-5-10-11(6-9)13(17)15(12(10)16)7-14(2,3)8-18/h9-11,18H,4-8H2,1-3H3
InChIKeyGKKNUFUXTUPVHR-UHFFFAOYSA-N
XLogP2.36
TPSA37.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(2-hydroxy-2-methylpropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64834936
2-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 103073122
methyl 2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)acetate
CID 114512851
5-ethyl-2-pent-4-ynyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114513768
5-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)pentanoic acid
CID 114512330
5-ethyl-2-[2-(ethylamino)propyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114513427
2-[(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-3,3,3-trifluoropropanenitrile
CID 103368212
5-ethyl-2-(4-hydroxy-2-methylbutyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114513192
2-(2-cyclopentyl-2-oxoethyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114513713
4-[(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-1,3-thiazole-2-carboxylic acid
CID 114512905
4-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide
CID 114512643
5-ethyl-2-[2-(ethylamino)-3-methylbutyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114513447

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-3-sulfanylpropyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The IUPAC name of 2-(2,2-dimethyl-3-sulfanylpropyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (CID 114514092) is 2-(2,2-dimethyl-3-sulfanylpropyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.
What is the SMILES notation for 2-(2,2-dimethyl-3-sulfanylpropyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The canonical SMILES for 2-(2,2-dimethyl-3-sulfanylpropyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is CCC1CC2C(=O)N(CC(C)(C)CS)C(=O)C2C1.
What is the InChIKey of 2-(2,2-dimethyl-3-sulfanylpropyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The InChIKey is GKKNUFUXTUPVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-4-9-5-10-11(6-9)13(17)15(12(10)16)7-14(2,3)8-18/h9-11,18H,4-8H2,1-3H3.
What are the key properties of 2-(2,2-dimethyl-3-sulfanylpropyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
2-(2,2-dimethyl-3-sulfanylpropyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione has a molecular weight of 269.41 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-3-sulfanylpropyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is sourced from PubChem (CID 114514092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).