3,3-dimethyl-1-[(E)-4-sulfanylbut-2-enyl]pyrrolidin-2-one

C10H17NOS — CID 130581723

IUPAC3,3-dimethyl-1-[(E)-4-sulfanylbut-2-enyl]pyrrolidin-2-one
SMILESCC1(C)CCN(C/C=C/CS)C1=O
InChIInChI=1S/C10H17NOS/c1-10(2)5-7-11(9(10)12)6-3-4-8-13/h3-4,13H,5-8H2,1-2H3/b4-3+
InChIKeyMXQKNTXTVWFWCS-ONEGZZNKSA-N
MW199.32 g/mol
LogP1.73
Rot. Bonds3

About 3,3-dimethyl-1-[(E)-4-sulfanylbut-2-enyl]pyrrolidin-2-one

3,3-dimethyl-1-[(E)-4-sulfanylbut-2-enyl]pyrrolidin-2-one (PubChem CID 130581723) has the molecular formula C10H17NOS and a molecular weight of 199.32 g/mol. Its IUPAC name is 3,3-dimethyl-1-[(E)-4-sulfanylbut-2-enyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[(E)-4-sulfanylbut-2-enyl]pyrrolidin-2-one
PubChem CID130581723
Molecular FormulaC10H17NOS
Molecular Weight199.32 g/mol
Exact Mass199.10
IUPAC Name3,3-dimethyl-1-[(E)-4-sulfanylbut-2-enyl]pyrrolidin-2-one
SMILESCC1(C)CCN(C/C=C/CS)C1=O
InChIInChI=1S/C10H17NOS/c1-10(2)5-7-11(9(10)12)6-3-4-8-13/h3-4,13H,5-8H2,1-2H3/b4-3+
InChIKeyMXQKNTXTVWFWCS-ONEGZZNKSA-N
XLogP1.73
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromoethyl)-3,3-dimethylpyrrolidin-2-one
CID 130581654
3,3-dimethyl-1-(2-methylpropyl)pyrrolidin-2-one
CID 21018613
1-ethyl-3,3-dimethylpiperidin-2-one
CID 89133568
3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-2-hydroxy-2-methylpropanoic acid
CID 130581644
1-[(2,4-dichlorophenyl)methyl]-3,3-dimethylpyrrolidin-2-one
CID 170115086
1-acetyl-3,3-dimethylpyrrolidin-2-one
CID 175236752
2-ethyl-2-azaspiro[4.4]nonan-1-one
CID 142262093
N-[2-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]-2-(3-iodo-2-oxopropyl)sulfanylacetamide
CID 139517043
1,3,3-trimethylpiperidine-2,6-dione
CID 13462179
1-[(E)-3-chloroprop-2-enyl]-3-ethyl-3-methyl-1,4-diazepane-2,5-dione
CID 107902510
1-(4-chlorobut-2-enyl)-3,3-dimethylpyrrolidine-2,5-dione
CID 77064669
ethyl (E)-4-(5,5-dimethyl-2-oxoazepan-1-yl)but-2-enoate
CID 80546657

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[(E)-4-sulfanylbut-2-enyl]pyrrolidin-2-one?
The IUPAC name of 3,3-dimethyl-1-[(E)-4-sulfanylbut-2-enyl]pyrrolidin-2-one (CID 130581723) is 3,3-dimethyl-1-[(E)-4-sulfanylbut-2-enyl]pyrrolidin-2-one.
What is the SMILES notation for 3,3-dimethyl-1-[(E)-4-sulfanylbut-2-enyl]pyrrolidin-2-one?
The canonical SMILES for 3,3-dimethyl-1-[(E)-4-sulfanylbut-2-enyl]pyrrolidin-2-one is CC1(C)CCN(C/C=C/CS)C1=O.
What is the InChIKey of 3,3-dimethyl-1-[(E)-4-sulfanylbut-2-enyl]pyrrolidin-2-one?
The InChIKey is MXQKNTXTVWFWCS-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H17NOS/c1-10(2)5-7-11(9(10)12)6-3-4-8-13/h3-4,13H,5-8H2,1-2H3/b4-3+.
What are the key properties of 3,3-dimethyl-1-[(E)-4-sulfanylbut-2-enyl]pyrrolidin-2-one?
3,3-dimethyl-1-[(E)-4-sulfanylbut-2-enyl]pyrrolidin-2-one has a molecular weight of 199.32 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[(E)-4-sulfanylbut-2-enyl]pyrrolidin-2-one is sourced from PubChem (CID 130581723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).