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

C17H25NOS — CID 168669679

IUPAC1-[2,6-di(propan-2-yl)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESCC(C)c1cccc(C(C)C)c1N1CC(CS)CC1=O
InChIInChI=1S/C17H25NOS/c1-11(2)14-6-5-7-15(12(3)4)17(14)18-9-13(10-20)8-16(18)19/h5-7,11-13,20H,8-10H2,1-4H3
InChIKeyXANSLEJRKSEBEE-UHFFFAOYSA-N
MW291.46 g/mol
LogP4.22
Rot. Bonds4

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

1-[2,6-di(propan-2-yl)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168669679) has the molecular formula C17H25NOS and a molecular weight of 291.46 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168669679
Molecular FormulaC17H25NOS
Molecular Weight291.46 g/mol
Exact Mass291.17
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESCC(C)c1cccc(C(C)C)c1N1CC(CS)CC1=O
InChIInChI=1S/C17H25NOS/c1-11(2)14-6-5-7-15(12(3)4)17(14)18-9-13(10-20)8-16(18)19/h5-7,11-13,20H,8-10H2,1-4H3
InChIKeyXANSLEJRKSEBEE-UHFFFAOYSA-N
XLogP4.22
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 54.22
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-[2,6-di(propan-2-yl)phenyl]-4-sulfanylpyrrolidin-2-one
CID 168708084
1-(2,6-dichlorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671276
1-(2,6-dibromophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671218
1-(2-ethyl-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669897
1-(2-fluoro-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670683
1-(2-amino-6-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672168
1-phenyl-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672207
1-(1-naphthalen-1-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669260
1-(2-hydroxy-6-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671346
methyl 3-chloro-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168670076
4-(sulfanylmethyl)-1-(2,4,6-trifluorophenyl)pyrrolidin-2-one
CID 168671314
1-(1-methylbenzimidazol-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670786

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168669679) is 1-[2,6-di(propan-2-yl)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one is CC(C)c1cccc(C(C)C)c1N1CC(CS)CC1=O.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is XANSLEJRKSEBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NOS/c1-11(2)14-6-5-7-15(12(3)4)17(14)18-9-13(10-20)8-16(18)19/h5-7,11-13,20H,8-10H2,1-4H3.
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
1-[2,6-di(propan-2-yl)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 291.46 g/mol, XLogP of 4.22, 4 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-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168669679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).