1-(3-benzylsulfanyl-2-ethylphenyl)pyrrolidin-2-one

C19H21NOS — CID 73424864

IUPAC1-(3-benzylsulfanyl-2-ethylphenyl)pyrrolidin-2-one
SMILESCCc1c(SCc2ccccc2)cccc1N1CCCC1=O
InChIInChI=1S/C19H21NOS/c1-2-16-17(20-13-7-12-19(20)21)10-6-11-18(16)22-14-15-8-4-3-5-9-15/h3-6,8-11H,2,7,12-14H2,1H3
InChIKeyQRMSQIUMTKHYKM-UHFFFAOYSA-N
MW311.45 g/mol
LogP4.67
Rot. Bonds5

About 1-(3-benzylsulfanyl-2-ethylphenyl)pyrrolidin-2-one

1-(3-benzylsulfanyl-2-ethylphenyl)pyrrolidin-2-one (PubChem CID 73424864) has the molecular formula C19H21NOS and a molecular weight of 311.45 g/mol. Its IUPAC name is 1-(3-benzylsulfanyl-2-ethylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-benzylsulfanyl-2-ethylphenyl)pyrrolidin-2-one
PubChem CID73424864
Molecular FormulaC19H21NOS
Molecular Weight311.45 g/mol
Exact Mass311.13
IUPAC Name1-(3-benzylsulfanyl-2-ethylphenyl)pyrrolidin-2-one
SMILESCCc1c(SCc2ccccc2)cccc1N1CCCC1=O
InChIInChI=1S/C19H21NOS/c1-2-16-17(20-13-7-12-19(20)21)10-6-11-18(16)22-14-15-8-4-3-5-9-15/h3-6,8-11H,2,7,12-14H2,1H3
InChIKeyQRMSQIUMTKHYKM-UHFFFAOYSA-N
XLogP4.67
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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1-[2-(benzylamino)phenyl]pyrrolidin-2-one
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1-[2-(2,2-dimethoxyethyl)phenyl]pyrrolidin-2-one
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1-(2-hydroxyphenyl)pyrrolidin-2-one
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2-[3-(aminomethyl)anilino]-N-[4-ethyl-3-(2-oxopyrrolidin-1-yl)phenyl]-2-phenylacetamide
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1-(2,3-dimethylphenyl)pyrrolidin-2-one
CID 69199779
(2R)-2-amino-N-[2-(2-oxopyrrolidin-1-yl)phenyl]pentanamide
CID 103794249
2-methyl-N-[2-(2-oxopyrrolidin-1-yl)phenyl]propanamide
CID 46616352
N-[2-(2-oxopyrrolidin-1-yl)phenyl]ethanesulfonamide
CID 60675578
1-(3-iodo-2-methylphenyl)pyrrolidin-2-one
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CID 100933154

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzylsulfanyl-2-ethylphenyl)pyrrolidin-2-one?
The IUPAC name of 1-(3-benzylsulfanyl-2-ethylphenyl)pyrrolidin-2-one (CID 73424864) is 1-(3-benzylsulfanyl-2-ethylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(3-benzylsulfanyl-2-ethylphenyl)pyrrolidin-2-one?
The canonical SMILES for 1-(3-benzylsulfanyl-2-ethylphenyl)pyrrolidin-2-one is CCc1c(SCc2ccccc2)cccc1N1CCCC1=O.
What is the InChIKey of 1-(3-benzylsulfanyl-2-ethylphenyl)pyrrolidin-2-one?
The InChIKey is QRMSQIUMTKHYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NOS/c1-2-16-17(20-13-7-12-19(20)21)10-6-11-18(16)22-14-15-8-4-3-5-9-15/h3-6,8-11H,2,7,12-14H2,1H3.
What are the key properties of 1-(3-benzylsulfanyl-2-ethylphenyl)pyrrolidin-2-one?
1-(3-benzylsulfanyl-2-ethylphenyl)pyrrolidin-2-one has a molecular weight of 311.45 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzylsulfanyl-2-ethylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 73424864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).