1-[2,6-di(propan-2-yl)phenyl]-4-sulfanylpyrrolidin-2-one

C16H23NOS — CID 168708084

IUPAC1-[2,6-di(propan-2-yl)phenyl]-4-sulfanylpyrrolidin-2-one
SMILESCC(C)c1cccc(C(C)C)c1N1CC(S)CC1=O
InChIInChI=1S/C16H23NOS/c1-10(2)13-6-5-7-14(11(3)4)16(13)17-9-12(19)8-15(17)18/h5-7,10-12,19H,8-9H2,1-4H3
InChIKeyWBECKFSDIAISQK-UHFFFAOYSA-N
MW277.43 g/mol
LogP3.97
Rot. Bonds3

About 1-[2,6-di(propan-2-yl)phenyl]-4-sulfanylpyrrolidin-2-one

1-[2,6-di(propan-2-yl)phenyl]-4-sulfanylpyrrolidin-2-one (PubChem CID 168708084) has the molecular formula C16H23NOS and a molecular weight of 277.43 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-4-sulfanylpyrrolidin-2-one
PubChem CID168708084
Molecular FormulaC16H23NOS
Molecular Weight277.43 g/mol
Exact Mass277.15
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-4-sulfanylpyrrolidin-2-one
SMILESCC(C)c1cccc(C(C)C)c1N1CC(S)CC1=O
InChIInChI=1S/C16H23NOS/c1-10(2)13-6-5-7-14(11(3)4)16(13)17-9-12(19)8-15(17)18/h5-7,10-12,19H,8-9H2,1-4H3
InChIKeyWBECKFSDIAISQK-UHFFFAOYSA-N
XLogP3.97
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-4-sulfanylpyrrolidin-2-one (CID 168708084) is 1-[2,6-di(propan-2-yl)phenyl]-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-4-sulfanylpyrrolidin-2-one is CC(C)c1cccc(C(C)C)c1N1CC(S)CC1=O.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-4-sulfanylpyrrolidin-2-one?
The InChIKey is WBECKFSDIAISQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NOS/c1-10(2)13-6-5-7-14(11(3)4)16(13)17-9-12(19)8-15(17)18/h5-7,10-12,19H,8-9H2,1-4H3.
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-4-sulfanylpyrrolidin-2-one?
1-[2,6-di(propan-2-yl)phenyl]-4-sulfanylpyrrolidin-2-one has a molecular weight of 277.43 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168708084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).