2-(benzenesulfinyl)-1-pyrrolidin-1-id-2-ylethanone;iridium

C12H14IrNO2S- — CID 169145072

IUPAC2-(benzenesulfinyl)-1-pyrrolidin-1-id-2-ylethanone;iridium
SMILESO=C(CS(=O)c1ccccc1)C1CCC[N-]1.[Ir]
InChIInChI=1S/C12H14NO2S.Ir/c14-12(11-7-4-8-13-11)9-16(15)10-5-2-1-3-6-10;/h1-3,5-6,11H,4,7-9H2;/q-1;
InChIKeyBFYGPJVKRDQRFU-UHFFFAOYSA-N
MW428.53 g/mol
LogP1.90
Rot. Bonds4

About 2-(benzenesulfinyl)-1-pyrrolidin-1-id-2-ylethanone;iridium

2-(benzenesulfinyl)-1-pyrrolidin-1-id-2-ylethanone;iridium (PubChem CID 169145072) has the molecular formula C12H14IrNO2S- and a molecular weight of 428.53 g/mol. Its IUPAC name is 2-(benzenesulfinyl)-1-pyrrolidin-1-id-2-ylethanone;iridium.

Molecular Properties

Compound Name2-(benzenesulfinyl)-1-pyrrolidin-1-id-2-ylethanone;iridium
PubChem CID169145072
Molecular FormulaC12H14IrNO2S-
Molecular Weight428.53 g/mol
Exact Mass429.04
IUPAC Name2-(benzenesulfinyl)-1-pyrrolidin-1-id-2-ylethanone;iridium
SMILESO=C(CS(=O)c1ccccc1)C1CCC[N-]1.[Ir]
InChIInChI=1S/C12H14NO2S.Ir/c14-12(11-7-4-8-13-11)9-16(15)10-5-2-1-3-6-10;/h1-3,5-6,11H,4,7-9H2;/q-1;
InChIKeyBFYGPJVKRDQRFU-UHFFFAOYSA-N
XLogP1.90
TPSA48.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-Oxo-3-(phenylsulfonyl)propyl)-2-pyrrolidinone
CID 373301
S-phenyl (2R)-pyrrolidine-2-carbothioate
CID 53830988
1-Phenylsulfanyl-5-pyrrolidin-1-ylpentan-2-one
CID 58107839
1-[(2R,4S)-1-methyl-4-phenylsulfanylpyrrolidin-2-yl]propan-2-one
CID 141823510
2-(Benzenesulfonyl)-1-pyrrolidin-2-ylethanone
CID 169145041
2-(benzenesulfonyl)-1-[(2S)-pyrrolidin-2-yl]ethanone
CID 169145049
2-(Benzenesulfonyl)-1-pyrrolidin-1-id-2-ylethanone;palladium
CID 169145052
2-(Benzenesulfonyl)-1-pyrrolidin-1-id-2-ylethanone;tantalum
CID 169145063
[(2S)-2-[2-(benzenesulfonyl)acetyl]pyrrolidin-1-yl]thallium
CID 169145069
2-(benzenesulfonyl)-1-[(2S)-1-iodopyrrolidin-2-yl]ethanone
CID 169145076
[2-[2-(Benzenesulfonyl)acetyl]pyrrolidin-1-yl]thallium
CID 169145080
2-(benzenesulfonyl)-1-[(2R)-1-iodopyrrolidin-2-yl]ethanone
CID 169145083

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfinyl)-1-pyrrolidin-1-id-2-ylethanone;iridium?
The IUPAC name of 2-(benzenesulfinyl)-1-pyrrolidin-1-id-2-ylethanone;iridium (CID 169145072) is 2-(benzenesulfinyl)-1-pyrrolidin-1-id-2-ylethanone;iridium.
What is the SMILES notation for 2-(benzenesulfinyl)-1-pyrrolidin-1-id-2-ylethanone;iridium?
The canonical SMILES for 2-(benzenesulfinyl)-1-pyrrolidin-1-id-2-ylethanone;iridium is O=C(CS(=O)c1ccccc1)C1CCC[N-]1.[Ir].
What is the InChIKey of 2-(benzenesulfinyl)-1-pyrrolidin-1-id-2-ylethanone;iridium?
The InChIKey is BFYGPJVKRDQRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14NO2S.Ir/c14-12(11-7-4-8-13-11)9-16(15)10-5-2-1-3-6-10;/h1-3,5-6,11H,4,7-9H2;/q-1;.
What are the key properties of 2-(benzenesulfinyl)-1-pyrrolidin-1-id-2-ylethanone;iridium?
2-(benzenesulfinyl)-1-pyrrolidin-1-id-2-ylethanone;iridium has a molecular weight of 428.53 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfinyl)-1-pyrrolidin-1-id-2-ylethanone;iridium is sourced from PubChem (CID 169145072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).