4-(3-tert-butylsulfanyl-2-methylidene-5-oxopyrrolidin-1-yl)-1,2,2-trimethylpyrrolidin-3-one

C16H26N2O2S — CID 167086507

IUPAC4-(3-tert-butylsulfanyl-2-methylidene-5-oxopyrrolidin-1-yl)-1,2,2-trimethylpyrrolidin-3-one
SMILESC=C1C(SC(C)(C)C)CC(=O)N1C1CN(C)C(C)(C)C1=O
InChIInChI=1S/C16H26N2O2S/c1-10-12(21-15(2,3)4)8-13(19)18(10)11-9-17(7)16(5,6)14(11)20/h11-12H,1,8-9H2,2-7H3
InChIKeyGMSXGQIZUCSHLZ-UHFFFAOYSA-N
MW310.46 g/mol
LogP2.29
Rot. Bonds2

About 4-(3-tert-butylsulfanyl-2-methylidene-5-oxopyrrolidin-1-yl)-1,2,2-trimethylpyrrolidin-3-one

4-(3-tert-butylsulfanyl-2-methylidene-5-oxopyrrolidin-1-yl)-1,2,2-trimethylpyrrolidin-3-one (PubChem CID 167086507) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is 4-(3-tert-butylsulfanyl-2-methylidene-5-oxopyrrolidin-1-yl)-1,2,2-trimethylpyrrolidin-3-one.

Molecular Properties

Compound Name4-(3-tert-butylsulfanyl-2-methylidene-5-oxopyrrolidin-1-yl)-1,2,2-trimethylpyrrolidin-3-one
PubChem CID167086507
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name4-(3-tert-butylsulfanyl-2-methylidene-5-oxopyrrolidin-1-yl)-1,2,2-trimethylpyrrolidin-3-one
SMILESC=C1C(SC(C)(C)C)CC(=O)N1C1CN(C)C(C)(C)C1=O
InChIInChI=1S/C16H26N2O2S/c1-10-12(21-15(2,3)4)8-13(19)18(10)11-9-17(7)16(5,6)14(11)20/h11-12H,1,8-9H2,2-7H3
InChIKeyGMSXGQIZUCSHLZ-UHFFFAOYSA-N
XLogP2.29
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(3-tert-butylsulfanyl-2-methylidene-5-oxopyrrolidin-1-yl)-1,2,2-trimethylpyrrolidin-3-one with MolForge

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Related Compounds

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3-tert-butylsulfanyl-5-methoxy-1-methylpyrrolidin-2-one
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3-tert-butylsulfanyl-1-methylazetidine
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4-(2-amino-2-methylpropyl)sulfanyl-1-propan-2-ylpyrrolidin-2-one
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CID 174135081
CID 174135081
tert-butyl (2S)-1,2,4-trimethyl-6-oxo-1,3-diazinane-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butylsulfanyl-2-methylidene-5-oxopyrrolidin-1-yl)-1,2,2-trimethylpyrrolidin-3-one?
The IUPAC name of 4-(3-tert-butylsulfanyl-2-methylidene-5-oxopyrrolidin-1-yl)-1,2,2-trimethylpyrrolidin-3-one (CID 167086507) is 4-(3-tert-butylsulfanyl-2-methylidene-5-oxopyrrolidin-1-yl)-1,2,2-trimethylpyrrolidin-3-one.
What is the SMILES notation for 4-(3-tert-butylsulfanyl-2-methylidene-5-oxopyrrolidin-1-yl)-1,2,2-trimethylpyrrolidin-3-one?
The canonical SMILES for 4-(3-tert-butylsulfanyl-2-methylidene-5-oxopyrrolidin-1-yl)-1,2,2-trimethylpyrrolidin-3-one is C=C1C(SC(C)(C)C)CC(=O)N1C1CN(C)C(C)(C)C1=O.
What is the InChIKey of 4-(3-tert-butylsulfanyl-2-methylidene-5-oxopyrrolidin-1-yl)-1,2,2-trimethylpyrrolidin-3-one?
The InChIKey is GMSXGQIZUCSHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-10-12(21-15(2,3)4)8-13(19)18(10)11-9-17(7)16(5,6)14(11)20/h11-12H,1,8-9H2,2-7H3.
What are the key properties of 4-(3-tert-butylsulfanyl-2-methylidene-5-oxopyrrolidin-1-yl)-1,2,2-trimethylpyrrolidin-3-one?
4-(3-tert-butylsulfanyl-2-methylidene-5-oxopyrrolidin-1-yl)-1,2,2-trimethylpyrrolidin-3-one has a molecular weight of 310.46 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butylsulfanyl-2-methylidene-5-oxopyrrolidin-1-yl)-1,2,2-trimethylpyrrolidin-3-one is sourced from PubChem (CID 167086507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).