1-(4-bromo-2-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one

C12H14BrNO2S — CID 168670131

IUPAC1-(4-bromo-2-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESCOc1cc(Br)ccc1N1CC(CS)CC1=O
InChIInChI=1S/C12H14BrNO2S/c1-16-11-5-9(13)2-3-10(11)14-6-8(7-17)4-12(14)15/h2-3,5,8,17H,4,6-7H2,1H3
InChIKeyXAQVFJSFQSSJKC-UHFFFAOYSA-N
MW316.22 g/mol
LogP2.74
Rot. Bonds3

About 1-(4-bromo-2-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one

1-(4-bromo-2-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168670131) has the molecular formula C12H14BrNO2S and a molecular weight of 316.22 g/mol. Its IUPAC name is 1-(4-bromo-2-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-bromo-2-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168670131
Molecular FormulaC12H14BrNO2S
Molecular Weight316.22 g/mol
Exact Mass314.99
IUPAC Name1-(4-bromo-2-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESCOc1cc(Br)ccc1N1CC(CS)CC1=O
InChIInChI=1S/C12H14BrNO2S/c1-16-11-5-9(13)2-3-10(11)14-6-8(7-17)4-12(14)15/h2-3,5,8,17H,4,6-7H2,1H3
InChIKeyXAQVFJSFQSSJKC-UHFFFAOYSA-N
XLogP2.74
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-bromo-2-methoxyphenyl)-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-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670200
1-(4-bromo-2-hydroxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671653
1-(4-bromo-2-methoxyphenyl)-4-ethenylpyrrolidin-2-one
CID 168684449
1-(2,4-dibromo-6-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670231
1-(4,5-dimethoxy-2-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670353
ethyl 5-bromo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168669823
1-(4-bromo-2-methoxyphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714044
1-(2-bromo-5-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670432
1-(6-bromonaphthalen-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672101
1-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670116
1-(4-bromo-2,5-difluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671293
1-(4-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670171

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-(4-bromo-2-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168670131) is 1-(4-bromo-2-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(4-bromo-2-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(4-bromo-2-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one is COc1cc(Br)ccc1N1CC(CS)CC1=O.
What is the InChIKey of 1-(4-bromo-2-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is XAQVFJSFQSSJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2S/c1-16-11-5-9(13)2-3-10(11)14-6-8(7-17)4-12(14)15/h2-3,5,8,17H,4,6-7H2,1H3.
What are the key properties of 1-(4-bromo-2-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
1-(4-bromo-2-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 316.22 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168670131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).