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

C15H21NOS — CID 168708082

IUPAC1-[2-(4-propan-2-ylphenyl)ethyl]-4-sulfanylpyrrolidin-2-one
SMILESCC(C)c1ccc(CCN2CC(S)CC2=O)cc1
InChIInChI=1S/C15H21NOS/c1-11(2)13-5-3-12(4-6-13)7-8-16-10-14(18)9-15(16)17/h3-6,11,14,18H,7-10H2,1-2H3
InChIKeyKVIOJBZKTXREKN-UHFFFAOYSA-N
MW263.41 g/mol
LogP2.88
Rot. Bonds4

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

1-[2-(4-propan-2-ylphenyl)ethyl]-4-sulfanylpyrrolidin-2-one (PubChem CID 168708082) has the molecular formula C15H21NOS and a molecular weight of 263.41 g/mol. Its IUPAC name is 1-[2-(4-propan-2-ylphenyl)ethyl]-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-(4-propan-2-ylphenyl)ethyl]-4-sulfanylpyrrolidin-2-one
PubChem CID168708082
Molecular FormulaC15H21NOS
Molecular Weight263.41 g/mol
Exact Mass263.13
IUPAC Name1-[2-(4-propan-2-ylphenyl)ethyl]-4-sulfanylpyrrolidin-2-one
SMILESCC(C)c1ccc(CCN2CC(S)CC2=O)cc1
InChIInChI=1S/C15H21NOS/c1-11(2)13-5-3-12(4-6-13)7-8-16-10-14(18)9-15(16)17/h3-6,11,14,18H,7-10H2,1-2H3
InChIKeyKVIOJBZKTXREKN-UHFFFAOYSA-N
XLogP2.88
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 52.88
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-(sulfanylmethyl)pyrrolidin-2-one
CID 168669677
4-chloro-1-[2-(4-propan-2-ylphenyl)ethyl]pyrrolidin-2-one
CID 168687323
1-[2-(4-methoxyphenyl)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168708660
4-sulfanyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one
CID 168709403
1-(2-naphthalen-2-ylethyl)-4-sulfanylpyrrolidin-2-one
CID 168709400
1-[2-(1H-pyrrol-3-yl)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168709391
1-[2-(3,5-difluorophenyl)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168709394
1-(4-propan-2-ylphenyl)-4-sulfanylpyrrolidin-2-one
CID 168708079
1-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168708638
1-[2-(propan-2-ylamino)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168708064
1-[(4-tert-butylphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168708017
1-(2-naphthalen-1-ylethyl)-4-sulfanylpyrrolidin-2-one
CID 168709415

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-propan-2-ylphenyl)ethyl]-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-[2-(4-propan-2-ylphenyl)ethyl]-4-sulfanylpyrrolidin-2-one (CID 168708082) is 1-[2-(4-propan-2-ylphenyl)ethyl]-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-[2-(4-propan-2-ylphenyl)ethyl]-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-[2-(4-propan-2-ylphenyl)ethyl]-4-sulfanylpyrrolidin-2-one is CC(C)c1ccc(CCN2CC(S)CC2=O)cc1.
What is the InChIKey of 1-[2-(4-propan-2-ylphenyl)ethyl]-4-sulfanylpyrrolidin-2-one?
The InChIKey is KVIOJBZKTXREKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NOS/c1-11(2)13-5-3-12(4-6-13)7-8-16-10-14(18)9-15(16)17/h3-6,11,14,18H,7-10H2,1-2H3.
What are the key properties of 1-[2-(4-propan-2-ylphenyl)ethyl]-4-sulfanylpyrrolidin-2-one?
1-[2-(4-propan-2-ylphenyl)ethyl]-4-sulfanylpyrrolidin-2-one has a molecular weight of 263.41 g/mol, XLogP of 2.88, 4 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-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168708082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).