1-[(4-tert-butylphenyl)methyl]-4-sulfanylpyrrolidin-2-one

C15H21NOS — CID 168708017

IUPAC1-[(4-tert-butylphenyl)methyl]-4-sulfanylpyrrolidin-2-one
SMILESCC(C)(C)c1ccc(CN2CC(S)CC2=O)cc1
InChIInChI=1S/C15H21NOS/c1-15(2,3)12-6-4-11(5-7-12)9-16-10-13(18)8-14(16)17/h4-7,13,18H,8-10H2,1-3H3
InChIKeyIAWFXDZTLWDTBI-UHFFFAOYSA-N
MW263.41 g/mol
LogP3.01
Rot. Bonds2

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

1-[(4-tert-butylphenyl)methyl]-4-sulfanylpyrrolidin-2-one (PubChem CID 168708017) has the molecular formula C15H21NOS and a molecular weight of 263.41 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-4-sulfanylpyrrolidin-2-one
PubChem CID168708017
Molecular FormulaC15H21NOS
Molecular Weight263.41 g/mol
Exact Mass263.13
IUPAC Name1-[(4-tert-butylphenyl)methyl]-4-sulfanylpyrrolidin-2-one
SMILESCC(C)(C)c1ccc(CN2CC(S)CC2=O)cc1
InChIInChI=1S/C15H21NOS/c1-15(2,3)12-6-4-11(5-7-12)9-16-10-13(18)8-14(16)17/h4-7,13,18H,8-10H2,1-3H3
InChIKeyIAWFXDZTLWDTBI-UHFFFAOYSA-N
XLogP3.01
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 53.01
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-[(4-tert-butylphenyl)methyl]-4-hydroxypyrrolidin-2-one
CID 168701837
1-[(4-benzylphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 22292958
1-[(4-pyrrolidin-1-ylphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168709485
(4R)-1-[(4-phenoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 12043885
1-[(6-chloro-3-pyridinyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168709493
4-sulfanyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one
CID 168709403
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-sulfanylpyrrolidin-2-one
CID 168709473
1-[[4-(3,4-difluorophenoxy)phenyl]methyl]-4-sulfanylpyrrolidin-2-one
CID 22292884
4-[4-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]phenoxy]benzamide
CID 22292875
1-[[3-(hydroxymethyl)phenyl]methyl]-4-sulfanylpyrrolidin-2-one
CID 168709549
1-[(3-methoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168708642
ethyl 4-[4-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]phenoxy]benzoate
CID 22293109

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-4-sulfanylpyrrolidin-2-one (CID 168708017) is 1-[(4-tert-butylphenyl)methyl]-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-4-sulfanylpyrrolidin-2-one is CC(C)(C)c1ccc(CN2CC(S)CC2=O)cc1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-4-sulfanylpyrrolidin-2-one?
The InChIKey is IAWFXDZTLWDTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NOS/c1-15(2,3)12-6-4-11(5-7-12)9-16-10-13(18)8-14(16)17/h4-7,13,18H,8-10H2,1-3H3.
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-4-sulfanylpyrrolidin-2-one?
1-[(4-tert-butylphenyl)methyl]-4-sulfanylpyrrolidin-2-one has a molecular weight of 263.41 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168708017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).