1-(2-bromo-5-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one

C12H14BrNOS — CID 168670432

IUPAC1-(2-bromo-5-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESCc1ccc(Br)c(N2CC(CS)CC2=O)c1
InChIInChI=1S/C12H14BrNOS/c1-8-2-3-10(13)11(4-8)14-6-9(7-16)5-12(14)15/h2-4,9,16H,5-7H2,1H3
InChIKeyCXNNUNPRCVDYJU-UHFFFAOYSA-N
MW300.22 g/mol
LogP3.04
Rot. Bonds2

About 1-(2-bromo-5-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one

1-(2-bromo-5-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168670432) has the molecular formula C12H14BrNOS and a molecular weight of 300.22 g/mol. Its IUPAC name is 1-(2-bromo-5-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-bromo-5-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168670432
Molecular FormulaC12H14BrNOS
Molecular Weight300.22 g/mol
Exact Mass299.00
IUPAC Name1-(2-bromo-5-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESCc1ccc(Br)c(N2CC(CS)CC2=O)c1
InChIInChI=1S/C12H14BrNOS/c1-8-2-3-10(13)11(4-8)14-6-9(7-16)5-12(14)15/h2-4,9,16H,5-7H2,1H3
InChIKeyCXNNUNPRCVDYJU-UHFFFAOYSA-N
XLogP3.04
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.22
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2-bromo-5-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-bromo-5-methylphenyl)-4-ethenylpyrrolidin-2-one
CID 168684750
1-(5-bromo-6-methyl-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670538
1-(4-bromo-2,5-difluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671293
1-(4-bromo-2-hydroxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671653
1-(4-bromo-2-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670131
1-(2,6-dibromophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671218
1-(2-amino-5-bromo-4-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671324
1-(2-bromo-4-chloro-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670611
ethyl 5-bromo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168669823
1-(2-bromo-4-methylphenyl)-4-sulfanylpyrrolidin-2-one
CID 168708828
1-(4-amino-5-bromo-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672242
4-(bromomethyl)-1-(2-hydroxy-4-methylphenyl)pyrrolidin-2-one
CID 168504445

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-(2-bromo-5-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168670432) is 1-(2-bromo-5-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(2-bromo-5-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(2-bromo-5-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one is Cc1ccc(Br)c(N2CC(CS)CC2=O)c1.
What is the InChIKey of 1-(2-bromo-5-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is CXNNUNPRCVDYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNOS/c1-8-2-3-10(13)11(4-8)14-6-9(7-16)5-12(14)15/h2-4,9,16H,5-7H2,1H3.
What are the key properties of 1-(2-bromo-5-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
1-(2-bromo-5-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 300.22 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168670432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).