1-benzyl-5,5-dimethyl-3-(trimethyl-λ4-sulfanyl)pyrrolidin-2-one

C16H25NOS — CID 146176601

IUPAC1-benzyl-5,5-dimethyl-3-(trimethyl-λ4-sulfanyl)pyrrolidin-2-one
SMILESCC1(C)CC(S(C)(C)C)C(=O)N1Cc1ccccc1
InChIInChI=1S/C16H25NOS/c1-16(2)11-14(19(3,4)5)15(18)17(16)12-13-9-7-6-8-10-13/h6-10,14H,11-12H2,1-5H3
InChIKeyHEDQKWWUNPWXML-UHFFFAOYSA-N
MW279.45 g/mol
LogP3.26
Rot. Bonds3

About 1-benzyl-5,5-dimethyl-3-(trimethyl-λ4-sulfanyl)pyrrolidin-2-one

1-benzyl-5,5-dimethyl-3-(trimethyl-λ4-sulfanyl)pyrrolidin-2-one (PubChem CID 146176601) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is 1-benzyl-5,5-dimethyl-3-(trimethyl-λ4-sulfanyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-benzyl-5,5-dimethyl-3-(trimethyl-λ4-sulfanyl)pyrrolidin-2-one
PubChem CID146176601
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC Name1-benzyl-5,5-dimethyl-3-(trimethyl-λ4-sulfanyl)pyrrolidin-2-one
SMILESCC1(C)CC(S(C)(C)C)C(=O)N1Cc1ccccc1
InChIInChI=1S/C16H25NOS/c1-16(2)11-14(19(3,4)5)15(18)17(16)12-13-9-7-6-8-10-13/h6-10,14H,11-12H2,1-5H3
InChIKeyHEDQKWWUNPWXML-UHFFFAOYSA-N
XLogP3.26
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5,5-dimethyl-3-(trimethyl-λ4-sulfanyl)pyrrolidin-2-one?
The IUPAC name of 1-benzyl-5,5-dimethyl-3-(trimethyl-λ4-sulfanyl)pyrrolidin-2-one (CID 146176601) is 1-benzyl-5,5-dimethyl-3-(trimethyl-λ4-sulfanyl)pyrrolidin-2-one.
What is the SMILES notation for 1-benzyl-5,5-dimethyl-3-(trimethyl-λ4-sulfanyl)pyrrolidin-2-one?
The canonical SMILES for 1-benzyl-5,5-dimethyl-3-(trimethyl-λ4-sulfanyl)pyrrolidin-2-one is CC1(C)CC(S(C)(C)C)C(=O)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5,5-dimethyl-3-(trimethyl-λ4-sulfanyl)pyrrolidin-2-one?
The InChIKey is HEDQKWWUNPWXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NOS/c1-16(2)11-14(19(3,4)5)15(18)17(16)12-13-9-7-6-8-10-13/h6-10,14H,11-12H2,1-5H3.
What are the key properties of 1-benzyl-5,5-dimethyl-3-(trimethyl-λ4-sulfanyl)pyrrolidin-2-one?
1-benzyl-5,5-dimethyl-3-(trimethyl-λ4-sulfanyl)pyrrolidin-2-one has a molecular weight of 279.45 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5,5-dimethyl-3-(trimethyl-λ4-sulfanyl)pyrrolidin-2-one is sourced from PubChem (CID 146176601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).