5-methyl-2-[2-(sulfanylmethyl)prop-2-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

C12H17NO2S — CID 103074108

IUPAC5-methyl-2-[2-(sulfanylmethyl)prop-2-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESC=C(CS)CN1C(=O)C2CC(C)CC2C1=O
InChIInChI=1S/C12H17NO2S/c1-7-3-9-10(4-7)12(15)13(11(9)14)5-8(2)6-16/h7,9-10,16H,2-6H2,1H3
InChIKeyKCXQIARCSSCFAH-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.50
Rot. Bonds3

About 5-methyl-2-[2-(sulfanylmethyl)prop-2-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

5-methyl-2-[2-(sulfanylmethyl)prop-2-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (PubChem CID 103074108) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 5-methyl-2-[2-(sulfanylmethyl)prop-2-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name5-methyl-2-[2-(sulfanylmethyl)prop-2-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
PubChem CID103074108
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name5-methyl-2-[2-(sulfanylmethyl)prop-2-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESC=C(CS)CN1C(=O)C2CC(C)CC2C1=O
InChIInChI=1S/C12H17NO2S/c1-7-3-9-10(4-7)12(15)13(11(9)14)5-8(2)6-16/h7,9-10,16H,2-6H2,1H3
InChIKeyKCXQIARCSSCFAH-UHFFFAOYSA-N
XLogP1.50
TPSA37.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[2-(sulfanylmethyl)prop-2-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The IUPAC name of 5-methyl-2-[2-(sulfanylmethyl)prop-2-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (CID 103074108) is 5-methyl-2-[2-(sulfanylmethyl)prop-2-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.
What is the SMILES notation for 5-methyl-2-[2-(sulfanylmethyl)prop-2-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The canonical SMILES for 5-methyl-2-[2-(sulfanylmethyl)prop-2-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is C=C(CS)CN1C(=O)C2CC(C)CC2C1=O.
What is the InChIKey of 5-methyl-2-[2-(sulfanylmethyl)prop-2-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The InChIKey is KCXQIARCSSCFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-7-3-9-10(4-7)12(15)13(11(9)14)5-8(2)6-16/h7,9-10,16H,2-6H2,1H3.
What are the key properties of 5-methyl-2-[2-(sulfanylmethyl)prop-2-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
5-methyl-2-[2-(sulfanylmethyl)prop-2-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione has a molecular weight of 239.34 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[2-(sulfanylmethyl)prop-2-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is sourced from PubChem (CID 103074108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).