1-(4-tert-butyl-3-chlorophenyl)-3-sulfanylpyrrolidine-2,5-dione

C14H16ClNO2S — CID 137390929

IUPAC1-(4-tert-butyl-3-chlorophenyl)-3-sulfanylpyrrolidine-2,5-dione
SMILESCC(C)(C)c1ccc(N2C(=O)CC(S)C2=O)cc1Cl
InChIInChI=1S/C14H16ClNO2S/c1-14(2,3)9-5-4-8(6-10(9)15)16-12(17)7-11(19)13(16)18/h4-6,11,19H,7H2,1-3H3
InChIKeyOIQVHWZZOVQZFJ-UHFFFAOYSA-N
MW297.81 g/mol
LogP3.20
Rot. Bonds1

About 1-(4-tert-butyl-3-chlorophenyl)-3-sulfanylpyrrolidine-2,5-dione

1-(4-tert-butyl-3-chlorophenyl)-3-sulfanylpyrrolidine-2,5-dione (PubChem CID 137390929) has the molecular formula C14H16ClNO2S and a molecular weight of 297.81 g/mol. Its IUPAC name is 1-(4-tert-butyl-3-chlorophenyl)-3-sulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(4-tert-butyl-3-chlorophenyl)-3-sulfanylpyrrolidine-2,5-dione
PubChem CID137390929
Molecular FormulaC14H16ClNO2S
Molecular Weight297.81 g/mol
Exact Mass297.06
IUPAC Name1-(4-tert-butyl-3-chlorophenyl)-3-sulfanylpyrrolidine-2,5-dione
SMILESCC(C)(C)c1ccc(N2C(=O)CC(S)C2=O)cc1Cl
InChIInChI=1S/C14H16ClNO2S/c1-14(2,3)9-5-4-8(6-10(9)15)16-12(17)7-11(19)13(16)18/h4-6,11,19H,7H2,1-3H3
InChIKeyOIQVHWZZOVQZFJ-UHFFFAOYSA-N
XLogP3.20
TPSA37.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-tert-butyl-5-(trifluoromethyl)phenyl]-3-sulfanylpyrrolidine-2,5-dione
CID 137390939
1-(3-chloro-4-fluorophenyl)-3-methylpyrrolidine-2,5-dione
CID 117062890
(3S)-1-(3,4-dichlorophenyl)-3-pyrrolidin-1-ylpyrrolidine-2,5-dione
CID 683224
1-(4-tert-butyl-3-chlorophenyl)imidazole
CID 90292213
3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-ethylbenzamide
CID 170751707
2-(4-tert-butyl-3-chlorophenyl)-4-methyl-3,4-dihydroisoquinolin-1-one
CID 177054767
(3R)-1-(3,4-dichlorophenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione
CID 6922502
1-(3-chlorophenyl)-3-methylpyrrolidine-2,5-dione
CID 71519662
2-[1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]isoindole-1,3-dione
CID 3028978
(3S)-1-(3,4-dichlorophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione
CID 1072389
(3S)-3-(4-chloroanilino)-1-(3,4-dichlorophenyl)pyrrolidine-2,5-dione
CID 1118617
3-benzyl-1-(3,4-dichlorophenyl)pyrrolidine-2,5-dione
CID 3522082

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-3-chlorophenyl)-3-sulfanylpyrrolidine-2,5-dione?
The IUPAC name of 1-(4-tert-butyl-3-chlorophenyl)-3-sulfanylpyrrolidine-2,5-dione (CID 137390929) is 1-(4-tert-butyl-3-chlorophenyl)-3-sulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-(4-tert-butyl-3-chlorophenyl)-3-sulfanylpyrrolidine-2,5-dione?
The canonical SMILES for 1-(4-tert-butyl-3-chlorophenyl)-3-sulfanylpyrrolidine-2,5-dione is CC(C)(C)c1ccc(N2C(=O)CC(S)C2=O)cc1Cl.
What is the InChIKey of 1-(4-tert-butyl-3-chlorophenyl)-3-sulfanylpyrrolidine-2,5-dione?
The InChIKey is OIQVHWZZOVQZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO2S/c1-14(2,3)9-5-4-8(6-10(9)15)16-12(17)7-11(19)13(16)18/h4-6,11,19H,7H2,1-3H3.
What are the key properties of 1-(4-tert-butyl-3-chlorophenyl)-3-sulfanylpyrrolidine-2,5-dione?
1-(4-tert-butyl-3-chlorophenyl)-3-sulfanylpyrrolidine-2,5-dione has a molecular weight of 297.81 g/mol, XLogP of 3.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-3-chlorophenyl)-3-sulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 137390929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).