S-[(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)methyl] ethanethioate

C11H19NOS — CID 141354972

IUPACS-[(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)methyl] ethanethioate
SMILESCC(=O)SCC1CC2CN(C)CC2C1
InChIInChI=1S/C11H19NOS/c1-8(13)14-7-9-3-10-5-12(2)6-11(10)4-9/h9-11H,3-7H2,1-2H3
InChIKeyVYWHFGXLTPDGSK-UHFFFAOYSA-N
MW213.35 g/mol
LogP1.85
Rot. Bonds2

About S-[(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)methyl] ethanethioate

S-[(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)methyl] ethanethioate (PubChem CID 141354972) has the molecular formula C11H19NOS and a molecular weight of 213.35 g/mol. Its IUPAC name is S-[(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)methyl] ethanethioate.

Molecular Properties

Compound NameS-[(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)methyl] ethanethioate
PubChem CID141354972
Molecular FormulaC11H19NOS
Molecular Weight213.35 g/mol
Exact Mass213.12
IUPAC NameS-[(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)methyl] ethanethioate
SMILESCC(=O)SCC1CC2CN(C)CC2C1
InChIInChI=1S/C11H19NOS/c1-8(13)14-7-9-3-10-5-12(2)6-11(10)4-9/h9-11H,3-7H2,1-2H3
InChIKeyVYWHFGXLTPDGSK-UHFFFAOYSA-N
XLogP1.85
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.35
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)methyl] ethanethioate?
The IUPAC name of S-[(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)methyl] ethanethioate (CID 141354972) is S-[(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)methyl] ethanethioate.
What is the SMILES notation for S-[(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)methyl] ethanethioate?
The canonical SMILES for S-[(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)methyl] ethanethioate is CC(=O)SCC1CC2CN(C)CC2C1.
What is the InChIKey of S-[(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)methyl] ethanethioate?
The InChIKey is VYWHFGXLTPDGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NOS/c1-8(13)14-7-9-3-10-5-12(2)6-11(10)4-9/h9-11H,3-7H2,1-2H3.
What are the key properties of S-[(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)methyl] ethanethioate?
S-[(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)methyl] ethanethioate has a molecular weight of 213.35 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)methyl] ethanethioate is sourced from PubChem (CID 141354972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).