[4-(2-sulfanylidenepyrrolidin-1-yl)phenyl] acetate

C12H13NO2S — CID 45118753

IUPAC[4-(2-sulfanylidenepyrrolidin-1-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(N2CCCC2=S)cc1
InChIInChI=1S/C12H13NO2S/c1-9(14)15-11-6-4-10(5-7-11)13-8-2-3-12(13)16/h4-7H,2-3,8H2,1H3
InChIKeyJXOVQSAPCQKROC-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.54
Rot. Bonds2

About [4-(2-sulfanylidenepyrrolidin-1-yl)phenyl] acetate

[4-(2-sulfanylidenepyrrolidin-1-yl)phenyl] acetate (PubChem CID 45118753) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is [4-(2-sulfanylidenepyrrolidin-1-yl)phenyl] acetate.

Molecular Properties

Compound Name[4-(2-sulfanylidenepyrrolidin-1-yl)phenyl] acetate
PubChem CID45118753
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name[4-(2-sulfanylidenepyrrolidin-1-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(N2CCCC2=S)cc1
InChIInChI=1S/C12H13NO2S/c1-9(14)15-11-6-4-10(5-7-11)13-8-2-3-12(13)16/h4-7H,2-3,8H2,1H3
InChIKeyJXOVQSAPCQKROC-UHFFFAOYSA-N
XLogP2.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-oxopyrrolidin-1-yl)phenyl] 2-(4-acetamidophenyl)acetate
CID 35545565
1-(3-methoxyphenyl)pyrrolidine-2-thione
CID 14089758
[4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] acetate
CID 6543113
[4-[2-(fluoromethyl)-5-oxopyrrolidin-1-yl]phenyl] acetate
CID 71623105
4-[4-[N-(4-acetyloxyphenyl)-C-methylcarbonimidoyl]phenyl]piperazine-1-carboxylic acid
CID 123964984
[4-(2-oxopyrrolidin-1-yl)phenyl] 2-(2,6-dichlorophenyl)acetate
CID 35544576
[4-(2-oxopyrrolidin-1-yl)phenyl] 5-methyl-1,2-oxazole-3-carboxylate
CID 51218356
[4-(2-oxopyrrolidin-1-yl)phenyl] furan-3-carboxylate
CID 34144593
(4-chlorophenyl) acetate
CID 13410
(4-acetyloxyphenyl) acetate;ethanamine
CID 160806185
(4-methylphenyl) acetate;zinc
CID 159589232
[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] acetate
CID 1331660

Frequently Asked Questions

What is the IUPAC name of [4-(2-sulfanylidenepyrrolidin-1-yl)phenyl] acetate?
The IUPAC name of [4-(2-sulfanylidenepyrrolidin-1-yl)phenyl] acetate (CID 45118753) is [4-(2-sulfanylidenepyrrolidin-1-yl)phenyl] acetate.
What is the SMILES notation for [4-(2-sulfanylidenepyrrolidin-1-yl)phenyl] acetate?
The canonical SMILES for [4-(2-sulfanylidenepyrrolidin-1-yl)phenyl] acetate is CC(=O)Oc1ccc(N2CCCC2=S)cc1.
What is the InChIKey of [4-(2-sulfanylidenepyrrolidin-1-yl)phenyl] acetate?
The InChIKey is JXOVQSAPCQKROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-9(14)15-11-6-4-10(5-7-11)13-8-2-3-12(13)16/h4-7H,2-3,8H2,1H3.
What are the key properties of [4-(2-sulfanylidenepyrrolidin-1-yl)phenyl] acetate?
[4-(2-sulfanylidenepyrrolidin-1-yl)phenyl] acetate has a molecular weight of 235.31 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-sulfanylidenepyrrolidin-1-yl)phenyl] acetate is sourced from PubChem (CID 45118753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).