1-(2-bromo-4-chloro-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one

C12H13BrClNOS — CID 168670611

IUPAC1-(2-bromo-4-chloro-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESCc1cc(Cl)cc(Br)c1N1CC(CS)CC1=O
InChIInChI=1S/C12H13BrClNOS/c1-7-2-9(14)4-10(13)12(7)15-5-8(6-17)3-11(15)16/h2,4,8,17H,3,5-6H2,1H3
InChIKeyUAHUWWUOJAAOOO-UHFFFAOYSA-N
MW334.67 g/mol
LogP3.69
Rot. Bonds2

About 1-(2-bromo-4-chloro-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one

1-(2-bromo-4-chloro-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168670611) has the molecular formula C12H13BrClNOS and a molecular weight of 334.67 g/mol. Its IUPAC name is 1-(2-bromo-4-chloro-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-bromo-4-chloro-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168670611
Molecular FormulaC12H13BrClNOS
Molecular Weight334.67 g/mol
Exact Mass332.96
IUPAC Name1-(2-bromo-4-chloro-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESCc1cc(Cl)cc(Br)c1N1CC(CS)CC1=O
InChIInChI=1S/C12H13BrClNOS/c1-7-2-9(14)4-10(13)12(7)15-5-8(6-17)3-11(15)16/h2,4,8,17H,3,5-6H2,1H3
InChIKeyUAHUWWUOJAAOOO-UHFFFAOYSA-N
XLogP3.69
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.67
LogP ≤ 53.69
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

[1-(2-bromo-4-chloro-6-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676120
1-(3,5-dichlorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672023
1-(2-bromo-4-chloro-6-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 168696945
1-(2,6-dibromophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671218
1-(2,4-dibromo-6-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670231
S-[[1-(2-bromo-4,6-dichlorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667942
1-(2-bromo-5-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670432
1-(2,6-dichlorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671276
1-(5-bromo-6-methyl-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670538
1-(6-chloro-5-methyl-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670637
[1-(2-bromo-4,6-dimethylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675971
1-(2,4-dimethyl-6-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670469

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-chloro-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-(2-bromo-4-chloro-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168670611) is 1-(2-bromo-4-chloro-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(2-bromo-4-chloro-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(2-bromo-4-chloro-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one is Cc1cc(Cl)cc(Br)c1N1CC(CS)CC1=O.
What is the InChIKey of 1-(2-bromo-4-chloro-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is UAHUWWUOJAAOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClNOS/c1-7-2-9(14)4-10(13)12(7)15-5-8(6-17)3-11(15)16/h2,4,8,17H,3,5-6H2,1H3.
What are the key properties of 1-(2-bromo-4-chloro-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
1-(2-bromo-4-chloro-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 334.67 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-chloro-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168670611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).