1-[2-(4-propan-2-ylphenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one

C16H23NOS — CID 168669677

IUPAC1-[2-(4-propan-2-ylphenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESCC(C)c1ccc(CCN2CC(CS)CC2=O)cc1
InChIInChI=1S/C16H23NOS/c1-12(2)15-5-3-13(4-6-15)7-8-17-10-14(11-19)9-16(17)18/h3-6,12,14,19H,7-11H2,1-2H3
InChIKeyPPKXFTCRFSLRDY-UHFFFAOYSA-N
MW277.43 g/mol
LogP3.13
Rot. Bonds5

About 1-[2-(4-propan-2-ylphenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one

1-[2-(4-propan-2-ylphenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168669677) has the molecular formula C16H23NOS and a molecular weight of 277.43 g/mol. Its IUPAC name is 1-[2-(4-propan-2-ylphenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-(4-propan-2-ylphenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168669677
Molecular FormulaC16H23NOS
Molecular Weight277.43 g/mol
Exact Mass277.15
IUPAC Name1-[2-(4-propan-2-ylphenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESCC(C)c1ccc(CCN2CC(CS)CC2=O)cc1
InChIInChI=1S/C16H23NOS/c1-12(2)15-5-3-13(4-6-15)7-8-17-10-14(11-19)9-16(17)18/h3-6,12,14,19H,7-11H2,1-2H3
InChIKeyPPKXFTCRFSLRDY-UHFFFAOYSA-N
XLogP3.13
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 53.13
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

1-[2-(4-propan-2-ylphenyl)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168708082
4-chloro-1-[2-(4-propan-2-ylphenyl)ethyl]pyrrolidin-2-one
CID 168687323
1-[2-(3-methylphenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670676
1-(2-aminopropyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669215
1-[2-(2-chlorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670974
4-(chloromethyl)-1-[2-(4-methylphenyl)ethyl]pyrrolidin-2-one
CID 168507981
1-[2-(4-aminophenyl)ethyl]-4-(bromomethyl)pyrrolidin-2-one
CID 168504969
1-[2-(1H-indazol-5-yl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670961
1-[2-[methyl(propan-2-yl)amino]ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669654
[1-[2-(4-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673680
1-(2-naphthalen-1-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671011
[1-[2-(4-ethylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168672882

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-propan-2-ylphenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-[2-(4-propan-2-ylphenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168669677) is 1-[2-(4-propan-2-ylphenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-[2-(4-propan-2-ylphenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-[2-(4-propan-2-ylphenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one is CC(C)c1ccc(CCN2CC(CS)CC2=O)cc1.
What is the InChIKey of 1-[2-(4-propan-2-ylphenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is PPKXFTCRFSLRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NOS/c1-12(2)15-5-3-13(4-6-15)7-8-17-10-14(11-19)9-16(17)18/h3-6,12,14,19H,7-11H2,1-2H3.
What are the key properties of 1-[2-(4-propan-2-ylphenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
1-[2-(4-propan-2-ylphenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 277.43 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-propan-2-ylphenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168669677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).