S-[1-(1-methylcycloheptyl)-5-oxopyrrolidin-3-yl] ethanethioate

C14H23NO2S — CID 168704817

IUPACS-[1-(1-methylcycloheptyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(C2(C)CCCCCC2)C1
InChIInChI=1S/C14H23NO2S/c1-11(16)18-12-9-13(17)15(10-12)14(2)7-5-3-4-6-8-14/h12H,3-10H2,1-2H3
InChIKeyVVHIHMBFWUWVPQ-UHFFFAOYSA-N
MW269.41 g/mol
LogP2.98
Rot. Bonds2

About S-[1-(1-methylcycloheptyl)-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-(1-methylcycloheptyl)-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168704817) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is S-[1-(1-methylcycloheptyl)-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(1-methylcycloheptyl)-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168704817
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC NameS-[1-(1-methylcycloheptyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(C2(C)CCCCCC2)C1
InChIInChI=1S/C14H23NO2S/c1-11(16)18-12-9-13(17)15(10-12)14(2)7-5-3-4-6-8-14/h12H,3-10H2,1-2H3
InChIKeyVVHIHMBFWUWVPQ-UHFFFAOYSA-N
XLogP2.98
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 ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-[(3R)-1-acetyl-5-oxopyrrolidin-3-yl] ethanethioate
CID 11074432
S-[5-oxo-1-(2-piperidin-1-ylethyl)pyrrolidin-3-yl] ethanethioate
CID 168706004
S-[1-(1-cyclohexylethyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704281
S-[1-(2,3-dimethylcyclohexyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704185
S-[1-(2-methylbut-3-yn-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704606
S-[5-oxo-1-(2-sulfanylethyl)pyrrolidin-3-yl] ethanethioate
CID 168706028
S-[1-(2-aminocyclohexyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704218
S-[5-oxo-1-(5-oxo-1,2-dihydropyrazol-3-yl)pyrrolidin-3-yl] ethanethioate
CID 168705901
S-[1-(4-cyclohexylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707158
2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-methylbutanoic acid
CID 168704266
S-[1-(2-amino-5-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706789
S-[1-(1,5-dimethylpyrazol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705604

Frequently Asked Questions

What is the IUPAC name of S-[1-(1-methylcycloheptyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-(1-methylcycloheptyl)-5-oxopyrrolidin-3-yl] ethanethioate (CID 168704817) is S-[1-(1-methylcycloheptyl)-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(1-methylcycloheptyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(1-methylcycloheptyl)-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(C2(C)CCCCCC2)C1.
What is the InChIKey of S-[1-(1-methylcycloheptyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is VVHIHMBFWUWVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-11(16)18-12-9-13(17)15(10-12)14(2)7-5-3-4-6-8-14/h12H,3-10H2,1-2H3.
What are the key properties of S-[1-(1-methylcycloheptyl)-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-(1-methylcycloheptyl)-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 269.41 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(1-methylcycloheptyl)-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168704817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).