1-benzyl-2-ethylsulfanyl-3,4-dimethyl-2H-pyrrol-5-one

C15H19NOS — CID 15402711

IUPAC1-benzyl-2-ethylsulfanyl-3,4-dimethyl-2H-pyrrol-5-one
SMILESCCSC1C(C)=C(C)C(=O)N1Cc1ccccc1
InChIInChI=1S/C15H19NOS/c1-4-18-15-12(3)11(2)14(17)16(15)10-13-8-6-5-7-9-13/h5-9,15H,4,10H2,1-3H3
InChIKeyHDZFEMZUOGQZJW-UHFFFAOYSA-N
MW261.39 g/mol
LogP3.44
Rot. Bonds4

About 1-benzyl-2-ethylsulfanyl-3,4-dimethyl-2H-pyrrol-5-one

1-benzyl-2-ethylsulfanyl-3,4-dimethyl-2H-pyrrol-5-one (PubChem CID 15402711) has the molecular formula C15H19NOS and a molecular weight of 261.39 g/mol. Its IUPAC name is 1-benzyl-2-ethylsulfanyl-3,4-dimethyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-benzyl-2-ethylsulfanyl-3,4-dimethyl-2H-pyrrol-5-one
PubChem CID15402711
Molecular FormulaC15H19NOS
Molecular Weight261.39 g/mol
Exact Mass261.12
IUPAC Name1-benzyl-2-ethylsulfanyl-3,4-dimethyl-2H-pyrrol-5-one
SMILESCCSC1C(C)=C(C)C(=O)N1Cc1ccccc1
InChIInChI=1S/C15H19NOS/c1-4-18-15-12(3)11(2)14(17)16(15)10-13-8-6-5-7-9-13/h5-9,15H,4,10H2,1-3H3
InChIKeyHDZFEMZUOGQZJW-UHFFFAOYSA-N
XLogP3.44
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-ethylsulfanyl-3,4-dimethyl-2H-pyrrol-5-one?
The IUPAC name of 1-benzyl-2-ethylsulfanyl-3,4-dimethyl-2H-pyrrol-5-one (CID 15402711) is 1-benzyl-2-ethylsulfanyl-3,4-dimethyl-2H-pyrrol-5-one.
What is the SMILES notation for 1-benzyl-2-ethylsulfanyl-3,4-dimethyl-2H-pyrrol-5-one?
The canonical SMILES for 1-benzyl-2-ethylsulfanyl-3,4-dimethyl-2H-pyrrol-5-one is CCSC1C(C)=C(C)C(=O)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2-ethylsulfanyl-3,4-dimethyl-2H-pyrrol-5-one?
The InChIKey is HDZFEMZUOGQZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NOS/c1-4-18-15-12(3)11(2)14(17)16(15)10-13-8-6-5-7-9-13/h5-9,15H,4,10H2,1-3H3.
What are the key properties of 1-benzyl-2-ethylsulfanyl-3,4-dimethyl-2H-pyrrol-5-one?
1-benzyl-2-ethylsulfanyl-3,4-dimethyl-2H-pyrrol-5-one has a molecular weight of 261.39 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-ethylsulfanyl-3,4-dimethyl-2H-pyrrol-5-one is sourced from PubChem (CID 15402711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).