2-[(3S)-1-(4-methylphenyl)sulfanylpyrrolidin-3-yl]-2,2-diphenylacetonitrile

C25H24N2S — CID 89233429

IUPAC2-[(3S)-1-(4-methylphenyl)sulfanylpyrrolidin-3-yl]-2,2-diphenylacetonitrile
SMILESCc1ccc(SN2CC[C@@H](C(C#N)(c3ccccc3)c3ccccc3)C2)cc1
InChIInChI=1S/C25H24N2S/c1-20-12-14-24(15-13-20)28-27-17-16-23(18-27)25(19-26,21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,23H,16-18H2,1H3/t23-/m1/s1
InChIKeyGHYNLZBCNWKFLF-HSZRJFAPSA-N
MW384.55 g/mol
LogP5.83
Rot. Bonds5

About 2-[(3S)-1-(4-methylphenyl)sulfanylpyrrolidin-3-yl]-2,2-diphenylacetonitrile

2-[(3S)-1-(4-methylphenyl)sulfanylpyrrolidin-3-yl]-2,2-diphenylacetonitrile (PubChem CID 89233429) has the molecular formula C25H24N2S and a molecular weight of 384.55 g/mol. Its IUPAC name is 2-[(3S)-1-(4-methylphenyl)sulfanylpyrrolidin-3-yl]-2,2-diphenylacetonitrile.

Molecular Properties

Compound Name2-[(3S)-1-(4-methylphenyl)sulfanylpyrrolidin-3-yl]-2,2-diphenylacetonitrile
PubChem CID89233429
Molecular FormulaC25H24N2S
Molecular Weight384.55 g/mol
Exact Mass384.17
IUPAC Name2-[(3S)-1-(4-methylphenyl)sulfanylpyrrolidin-3-yl]-2,2-diphenylacetonitrile
SMILESCc1ccc(SN2CC[C@@H](C(C#N)(c3ccccc3)c3ccccc3)C2)cc1
InChIInChI=1S/C25H24N2S/c1-20-12-14-24(15-13-20)28-27-17-16-23(18-27)25(19-26,21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,23H,16-18H2,1H3/t23-/m1/s1
InChIKeyGHYNLZBCNWKFLF-HSZRJFAPSA-N
XLogP5.83
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.55
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(4-methylphenyl)sulfanylpyrrolidin-3-yl]-2,2-diphenylacetonitrile?
The IUPAC name of 2-[(3S)-1-(4-methylphenyl)sulfanylpyrrolidin-3-yl]-2,2-diphenylacetonitrile (CID 89233429) is 2-[(3S)-1-(4-methylphenyl)sulfanylpyrrolidin-3-yl]-2,2-diphenylacetonitrile.
What is the SMILES notation for 2-[(3S)-1-(4-methylphenyl)sulfanylpyrrolidin-3-yl]-2,2-diphenylacetonitrile?
The canonical SMILES for 2-[(3S)-1-(4-methylphenyl)sulfanylpyrrolidin-3-yl]-2,2-diphenylacetonitrile is Cc1ccc(SN2CC[C@@H](C(C#N)(c3ccccc3)c3ccccc3)C2)cc1.
What is the InChIKey of 2-[(3S)-1-(4-methylphenyl)sulfanylpyrrolidin-3-yl]-2,2-diphenylacetonitrile?
The InChIKey is GHYNLZBCNWKFLF-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H24N2S/c1-20-12-14-24(15-13-20)28-27-17-16-23(18-27)25(19-26,21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,23H,16-18H2,1H3/t23-/m1/s1.
What are the key properties of 2-[(3S)-1-(4-methylphenyl)sulfanylpyrrolidin-3-yl]-2,2-diphenylacetonitrile?
2-[(3S)-1-(4-methylphenyl)sulfanylpyrrolidin-3-yl]-2,2-diphenylacetonitrile has a molecular weight of 384.55 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(4-methylphenyl)sulfanylpyrrolidin-3-yl]-2,2-diphenylacetonitrile is sourced from PubChem (CID 89233429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).