1-[(4-benzylphenyl)methyl]-4-sulfanylpyrrolidin-2-one

C18H19NOS — CID 22292958

IUPAC1-[(4-benzylphenyl)methyl]-4-sulfanylpyrrolidin-2-one
SMILESO=C1CC(S)CN1Cc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C18H19NOS/c20-18-11-17(21)13-19(18)12-16-8-6-15(7-9-16)10-14-4-2-1-3-5-14/h1-9,17,21H,10-13H2
InChIKeyPWTUCHGNVLPHNH-UHFFFAOYSA-N
MW297.42 g/mol
LogP3.31
Rot. Bonds4

About 1-[(4-benzylphenyl)methyl]-4-sulfanylpyrrolidin-2-one

1-[(4-benzylphenyl)methyl]-4-sulfanylpyrrolidin-2-one (PubChem CID 22292958) has the molecular formula C18H19NOS and a molecular weight of 297.42 g/mol. Its IUPAC name is 1-[(4-benzylphenyl)methyl]-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[(4-benzylphenyl)methyl]-4-sulfanylpyrrolidin-2-one
PubChem CID22292958
Molecular FormulaC18H19NOS
Molecular Weight297.42 g/mol
Exact Mass297.12
IUPAC Name1-[(4-benzylphenyl)methyl]-4-sulfanylpyrrolidin-2-one
SMILESO=C1CC(S)CN1Cc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C18H19NOS/c20-18-11-17(21)13-19(18)12-16-8-6-15(7-9-16)10-14-4-2-1-3-5-14/h1-9,17,21H,10-13H2
InChIKeyPWTUCHGNVLPHNH-UHFFFAOYSA-N
XLogP3.31
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4R)-1-[(4-phenoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 12043885
1-[(4-tert-butylphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168708017
1-[(4-pyrrolidin-1-ylphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168709485
1-[[3-(hydroxymethyl)phenyl]methyl]-4-sulfanylpyrrolidin-2-one
CID 168709549
1-[(6-chloro-3-pyridinyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168709493
3-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]benzonitrile
CID 168709546
1-[(4-phenoxyphenyl)methyl]-4-sulfanylpiperidin-2-one
CID 22292869
1-[(3-methoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168708642
1-[(2-fluorophenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168709502
1-benzyl-4-(bromomethyl)pyrrolidin-2-one
CID 46703995
1-[[4-(3-fluorophenoxy)phenyl]methyl]-4-sulfanylpyrrolidin-2-one
CID 22292890
1-[(2-chloro-3-pyridinyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168709567

Frequently Asked Questions

What is the IUPAC name of 1-[(4-benzylphenyl)methyl]-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-[(4-benzylphenyl)methyl]-4-sulfanylpyrrolidin-2-one (CID 22292958) is 1-[(4-benzylphenyl)methyl]-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-[(4-benzylphenyl)methyl]-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-[(4-benzylphenyl)methyl]-4-sulfanylpyrrolidin-2-one is O=C1CC(S)CN1Cc1ccc(Cc2ccccc2)cc1.
What is the InChIKey of 1-[(4-benzylphenyl)methyl]-4-sulfanylpyrrolidin-2-one?
The InChIKey is PWTUCHGNVLPHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NOS/c20-18-11-17(21)13-19(18)12-16-8-6-15(7-9-16)10-14-4-2-1-3-5-14/h1-9,17,21H,10-13H2.
What are the key properties of 1-[(4-benzylphenyl)methyl]-4-sulfanylpyrrolidin-2-one?
1-[(4-benzylphenyl)methyl]-4-sulfanylpyrrolidin-2-one has a molecular weight of 297.42 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-benzylphenyl)methyl]-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 22292958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).