1-[2-(3-methylphenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one

C14H19NOS — CID 168670676

IUPAC1-[2-(3-methylphenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESCc1cccc(CCN2CC(CS)CC2=O)c1
InChIInChI=1S/C14H19NOS/c1-11-3-2-4-12(7-11)5-6-15-9-13(10-17)8-14(15)16/h2-4,7,13,17H,5-6,8-10H2,1H3
InChIKeyNGTNSOFPSIVHRS-UHFFFAOYSA-N
MW249.38 g/mol
LogP2.32
Rot. Bonds4

About 1-[2-(3-methylphenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one

1-[2-(3-methylphenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168670676) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is 1-[2-(3-methylphenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-(3-methylphenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168670676
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC Name1-[2-(3-methylphenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESCc1cccc(CCN2CC(CS)CC2=O)c1
InChIInChI=1S/C14H19NOS/c1-11-3-2-4-12(7-11)5-6-15-9-13(10-17)8-14(15)16/h2-4,7,13,17H,5-6,8-10H2,1H3
InChIKeyNGTNSOFPSIVHRS-UHFFFAOYSA-N
XLogP2.32
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[2-(3-methylphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168693910
1-[2-(4-propan-2-ylphenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669677
4-(aminomethyl)-1-[2-(3-chlorophenyl)ethyl]pyrrolidin-2-one
CID 71683623
1-(2-naphthalen-1-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671011
1-[2-(1H-indazol-5-yl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670961
1-[2-(3-bromophenyl)ethyl]-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663110
1-[2-(2-chlorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670974
4-(chloromethyl)-1-[2-(4-methylphenyl)ethyl]pyrrolidin-2-one
CID 168507981
4-chloro-1-[2-(3-chlorophenyl)ethyl]pyrrolidin-2-one
CID 168688652
1-[2-(1H-indol-7-yl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670983
1-[[4-(aminomethyl)phenyl]methyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671137
1-(2-isoquinolin-5-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670980

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylphenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-[2-(3-methylphenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168670676) is 1-[2-(3-methylphenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-[2-(3-methylphenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-[2-(3-methylphenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one is Cc1cccc(CCN2CC(CS)CC2=O)c1.
What is the InChIKey of 1-[2-(3-methylphenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is NGTNSOFPSIVHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c1-11-3-2-4-12(7-11)5-6-15-9-13(10-17)8-14(15)16/h2-4,7,13,17H,5-6,8-10H2,1H3.
What are the key properties of 1-[2-(3-methylphenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
1-[2-(3-methylphenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 249.38 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylphenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168670676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).