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

C13H21NO3S — CID 168704220

IUPACS-[1-[(3-hydroxycyclohexyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(CC2CCCC(O)C2)C1
InChIInChI=1S/C13H21NO3S/c1-9(15)18-12-6-13(17)14(8-12)7-10-3-2-4-11(16)5-10/h10-12,16H,2-8H2,1H3
InChIKeyTULCWJSASDSIFO-UHFFFAOYSA-N
MW271.38 g/mol
LogP1.42
Rot. Bonds3

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

S-[1-[(3-hydroxycyclohexyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168704220) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is S-[1-[(3-hydroxycyclohexyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-[(3-hydroxycyclohexyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168704220
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC NameS-[1-[(3-hydroxycyclohexyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(CC2CCCC(O)C2)C1
InChIInChI=1S/C13H21NO3S/c1-9(15)18-12-6-13(17)14(8-12)7-10-3-2-4-11(16)5-10/h10-12,16H,2-8H2,1H3
InChIKeyTULCWJSASDSIFO-UHFFFAOYSA-N
XLogP1.42
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 51.42
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] ethanethioate?
The IUPAC name of S-[1-[(3-hydroxycyclohexyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate (CID 168704220) is S-[1-[(3-hydroxycyclohexyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-[(3-hydroxycyclohexyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-[(3-hydroxycyclohexyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(CC2CCCC(O)C2)C1.
What is the InChIKey of S-[1-[(3-hydroxycyclohexyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is TULCWJSASDSIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-9(15)18-12-6-13(17)14(8-12)7-10-3-2-4-11(16)5-10/h10-12,16H,2-8H2,1H3.
What are the key properties of S-[1-[(3-hydroxycyclohexyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-[(3-hydroxycyclohexyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 271.38 g/mol, XLogP of 1.42, 3 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] ethanethioate is sourced from PubChem (CID 168704220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).