S-[1-(4-hydroxy-2,5-dimethylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate

C14H17NO3S — CID 168705721

IUPACS-[1-(4-hydroxy-2,5-dimethylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2cc(C)c(O)cc2C)C1
InChIInChI=1S/C14H17NO3S/c1-8-5-13(17)9(2)4-12(8)15-7-11(6-14(15)18)19-10(3)16/h4-5,11,17H,6-7H2,1-3H3
InChIKeyZPBFXAHNRFLFDN-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.39
Rot. Bonds2

About S-[1-(4-hydroxy-2,5-dimethylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-(4-hydroxy-2,5-dimethylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168705721) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is S-[1-(4-hydroxy-2,5-dimethylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(4-hydroxy-2,5-dimethylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168705721
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC NameS-[1-(4-hydroxy-2,5-dimethylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2cc(C)c(O)cc2C)C1
InChIInChI=1S/C14H17NO3S/c1-8-5-13(17)9(2)4-12(8)15-7-11(6-14(15)18)19-10(3)16/h4-5,11,17H,6-7H2,1-3H3
InChIKeyZPBFXAHNRFLFDN-UHFFFAOYSA-N
XLogP2.39
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[1-(3-hydroxy-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705579
S-[1-(2,5-dimethyl-4-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705727
S-[1-(2-hydroxy-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705521
S-[1-[4-(aminomethyl)-2-methylphenyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705451
S-[1-(3-chloro-5-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705693
S-[1-(2-fluoro-4-hydroxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706794
S-[1-(3-acetamido-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704795
S-[1-[4-methyl-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705492
S-[1-(3-bromo-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707198
S-[1-(2,6-dichloro-4-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707114
S-[1-(2,6-dimethyl-4-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705730
S-[1-(5-chloro-2-methoxy-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705462

Frequently Asked Questions

What is the IUPAC name of S-[1-(4-hydroxy-2,5-dimethylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-(4-hydroxy-2,5-dimethylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate (CID 168705721) is S-[1-(4-hydroxy-2,5-dimethylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(4-hydroxy-2,5-dimethylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(4-hydroxy-2,5-dimethylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2cc(C)c(O)cc2C)C1.
What is the InChIKey of S-[1-(4-hydroxy-2,5-dimethylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is ZPBFXAHNRFLFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-8-5-13(17)9(2)4-12(8)15-7-11(6-14(15)18)19-10(3)16/h4-5,11,17H,6-7H2,1-3H3.
What are the key properties of S-[1-(4-hydroxy-2,5-dimethylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-(4-hydroxy-2,5-dimethylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 279.36 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(4-hydroxy-2,5-dimethylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168705721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).