S-[1-(2,3-dimethylcyclohexyl)-5-oxopyrrolidin-3-yl] ethanethioate

C14H23NO2S — CID 168704185

IUPACS-[1-(2,3-dimethylcyclohexyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(C2CCCC(C)C2C)C1
InChIInChI=1S/C14H23NO2S/c1-9-5-4-6-13(10(9)2)15-8-12(7-14(15)17)18-11(3)16/h9-10,12-13H,4-8H2,1-3H3
InChIKeyUKNWXNADPGNZAZ-UHFFFAOYSA-N
MW269.41 g/mol
LogP2.69
Rot. Bonds2

About S-[1-(2,3-dimethylcyclohexyl)-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-(2,3-dimethylcyclohexyl)-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168704185) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is S-[1-(2,3-dimethylcyclohexyl)-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(2,3-dimethylcyclohexyl)-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168704185
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC NameS-[1-(2,3-dimethylcyclohexyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(C2CCCC(C)C2C)C1
InChIInChI=1S/C14H23NO2S/c1-9-5-4-6-13(10(9)2)15-8-12(7-14(15)17)18-11(3)16/h9-10,12-13H,4-8H2,1-3H3
InChIKeyUKNWXNADPGNZAZ-UHFFFAOYSA-N
XLogP2.69
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 52.69
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-[1-(2,3-dimethylcyclohexyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-(2,3-dimethylcyclohexyl)-5-oxopyrrolidin-3-yl] ethanethioate (CID 168704185) is S-[1-(2,3-dimethylcyclohexyl)-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(2,3-dimethylcyclohexyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(2,3-dimethylcyclohexyl)-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(C2CCCC(C)C2C)C1.
What is the InChIKey of S-[1-(2,3-dimethylcyclohexyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is UKNWXNADPGNZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-9-5-4-6-13(10(9)2)15-8-12(7-14(15)17)18-11(3)16/h9-10,12-13H,4-8H2,1-3H3.
What are the key properties of S-[1-(2,3-dimethylcyclohexyl)-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-(2,3-dimethylcyclohexyl)-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 269.41 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(2,3-dimethylcyclohexyl)-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168704185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).