S-[5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl] ethanethioate

C12H13NO2S2 — CID 168706673

IUPACS-[5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2ccc(S)cc2)C1
InChIInChI=1S/C12H13NO2S2/c1-8(14)17-11-6-12(15)13(7-11)9-2-4-10(16)5-3-9/h2-5,11,16H,6-7H2,1H3
InChIKeyKVMJCBVWMKDJFF-UHFFFAOYSA-N
MW267.38 g/mol
LogP2.36
Rot. Bonds2

About S-[5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl] ethanethioate

S-[5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl] ethanethioate (PubChem CID 168706673) has the molecular formula C12H13NO2S2 and a molecular weight of 267.38 g/mol. Its IUPAC name is S-[5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl] ethanethioate
PubChem CID168706673
Molecular FormulaC12H13NO2S2
Molecular Weight267.38 g/mol
Exact Mass267.04
IUPAC NameS-[5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2ccc(S)cc2)C1
InChIInChI=1S/C12H13NO2S2/c1-8(14)17-11-6-12(15)13(7-11)9-2-4-10(16)5-3-9/h2-5,11,16H,6-7H2,1H3
InChIKeyKVMJCBVWMKDJFF-UHFFFAOYSA-N
XLogP2.36
TPSA37.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

S-[5-oxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl] ethanethioate
CID 168704752
S-[5-oxo-1-(4-propanoylphenyl)pyrrolidin-3-yl] ethanethioate
CID 168704828
S-[1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704680
S-[1-(4-cyclohexylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707158
S-[1-(4-benzylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707172
S-[1-(3,4-dibromophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706542
S-[1-(4-butan-2-ylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704355
S-[1-(3-hydroxy-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705579
S-[1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707092
S-[5-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidin-3-yl] ethanethioate
CID 168707093
S-[1-(3-chloro-4-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706578
S-(5-oxo-1-pyrimidin-5-ylpyrrolidin-3-yl) ethanethioate
CID 168707325

Frequently Asked Questions

What is the IUPAC name of S-[5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl] ethanethioate (CID 168706673) is S-[5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2ccc(S)cc2)C1.
What is the InChIKey of S-[5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl] ethanethioate?
The InChIKey is KVMJCBVWMKDJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S2/c1-8(14)17-11-6-12(15)13(7-11)9-2-4-10(16)5-3-9/h2-5,11,16H,6-7H2,1H3.
What are the key properties of S-[5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl] ethanethioate?
S-[5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl] ethanethioate has a molecular weight of 267.38 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168706673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).