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

C14H23NO3S — CID 168665813

IUPACS-[[1-[(3-hydroxycyclohexyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(CC2CCCC(O)C2)C1
InChIInChI=1S/C14H23NO3S/c1-10(16)19-9-12-6-14(18)15(8-12)7-11-3-2-4-13(17)5-11/h11-13,17H,2-9H2,1H3
InChIKeyGPYXMYVMEJONGB-UHFFFAOYSA-N
MW285.41 g/mol
LogP1.67
Rot. Bonds4

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

S-[[1-[(3-hydroxycyclohexyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168665813) has the molecular formula C14H23NO3S and a molecular weight of 285.41 g/mol. Its IUPAC name is S-[[1-[(3-hydroxycyclohexyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-[(3-hydroxycyclohexyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168665813
Molecular FormulaC14H23NO3S
Molecular Weight285.41 g/mol
Exact Mass285.14
IUPAC NameS-[[1-[(3-hydroxycyclohexyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(CC2CCCC(O)C2)C1
InChIInChI=1S/C14H23NO3S/c1-10(16)19-9-12-6-14(18)15(8-12)7-11-3-2-4-13(17)5-11/h11-13,17H,2-9H2,1H3
InChIKeyGPYXMYVMEJONGB-UHFFFAOYSA-N
XLogP1.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(3-hydroxycyclohexyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-[(3-hydroxycyclohexyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168665813) is S-[[1-[(3-hydroxycyclohexyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-[(3-hydroxycyclohexyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-[(3-hydroxycyclohexyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CC(=O)N(CC2CCCC(O)C2)C1.
What is the InChIKey of S-[[1-[(3-hydroxycyclohexyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is GPYXMYVMEJONGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3S/c1-10(16)19-9-12-6-14(18)15(8-12)7-11-3-2-4-13(17)5-11/h11-13,17H,2-9H2,1H3.
What are the key properties of S-[[1-[(3-hydroxycyclohexyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-[(3-hydroxycyclohexyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 285.41 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-[(3-hydroxycyclohexyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168665813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).