2-(2-fluorophenyl)-2-(3-sulfanylpyrrolidin-1-yl)acetaldehyde

C12H14FNOS — CID 18792710

IUPAC2-(2-fluorophenyl)-2-(3-sulfanylpyrrolidin-1-yl)acetaldehyde
SMILESO=CC(c1ccccc1F)N1CCC(S)C1
InChIInChI=1S/C12H14FNOS/c13-11-4-2-1-3-10(11)12(8-15)14-6-5-9(16)7-14/h1-4,8-9,12,16H,5-7H2
InChIKeyNGIWIYPINLAOFV-UHFFFAOYSA-N
MW239.32 g/mol
LogP2.07
Rot. Bonds3

About 2-(2-fluorophenyl)-2-(3-sulfanylpyrrolidin-1-yl)acetaldehyde

2-(2-fluorophenyl)-2-(3-sulfanylpyrrolidin-1-yl)acetaldehyde (PubChem CID 18792710) has the molecular formula C12H14FNOS and a molecular weight of 239.32 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-2-(3-sulfanylpyrrolidin-1-yl)acetaldehyde.

Molecular Properties

Compound Name2-(2-fluorophenyl)-2-(3-sulfanylpyrrolidin-1-yl)acetaldehyde
PubChem CID18792710
Molecular FormulaC12H14FNOS
Molecular Weight239.32 g/mol
Exact Mass239.08
IUPAC Name2-(2-fluorophenyl)-2-(3-sulfanylpyrrolidin-1-yl)acetaldehyde
SMILESO=CC(c1ccccc1F)N1CCC(S)C1
InChIInChI=1S/C12H14FNOS/c13-11-4-2-1-3-10(11)12(8-15)14-6-5-9(16)7-14/h1-4,8-9,12,16H,5-7H2
InChIKeyNGIWIYPINLAOFV-UHFFFAOYSA-N
XLogP2.07
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-2-(3-sulfanylpyrrolidin-1-yl)acetaldehyde?
The IUPAC name of 2-(2-fluorophenyl)-2-(3-sulfanylpyrrolidin-1-yl)acetaldehyde (CID 18792710) is 2-(2-fluorophenyl)-2-(3-sulfanylpyrrolidin-1-yl)acetaldehyde.
What is the SMILES notation for 2-(2-fluorophenyl)-2-(3-sulfanylpyrrolidin-1-yl)acetaldehyde?
The canonical SMILES for 2-(2-fluorophenyl)-2-(3-sulfanylpyrrolidin-1-yl)acetaldehyde is O=CC(c1ccccc1F)N1CCC(S)C1.
What is the InChIKey of 2-(2-fluorophenyl)-2-(3-sulfanylpyrrolidin-1-yl)acetaldehyde?
The InChIKey is NGIWIYPINLAOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNOS/c13-11-4-2-1-3-10(11)12(8-15)14-6-5-9(16)7-14/h1-4,8-9,12,16H,5-7H2.
What are the key properties of 2-(2-fluorophenyl)-2-(3-sulfanylpyrrolidin-1-yl)acetaldehyde?
2-(2-fluorophenyl)-2-(3-sulfanylpyrrolidin-1-yl)acetaldehyde has a molecular weight of 239.32 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-2-(3-sulfanylpyrrolidin-1-yl)acetaldehyde is sourced from PubChem (CID 18792710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).