1-(2,6-dibromophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one

C11H11Br2NOS — CID 168671218

IUPAC1-(2,6-dibromophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1c1c(Br)cccc1Br
InChIInChI=1S/C11H11Br2NOS/c12-8-2-1-3-9(13)11(8)14-5-7(6-16)4-10(14)15/h1-3,7,16H,4-6H2
InChIKeyLXGLGNCAPRFNMW-UHFFFAOYSA-N
MW365.09 g/mol
LogP3.49
Rot. Bonds2

About 1-(2,6-dibromophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one

1-(2,6-dibromophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168671218) has the molecular formula C11H11Br2NOS and a molecular weight of 365.09 g/mol. Its IUPAC name is 1-(2,6-dibromophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2,6-dibromophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168671218
Molecular FormulaC11H11Br2NOS
Molecular Weight365.09 g/mol
Exact Mass362.89
IUPAC Name1-(2,6-dibromophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1c1c(Br)cccc1Br
InChIInChI=1S/C11H11Br2NOS/c12-8-2-1-3-9(13)11(8)14-5-7(6-16)4-10(14)15/h1-3,7,16H,4-6H2
InChIKeyLXGLGNCAPRFNMW-UHFFFAOYSA-N
XLogP3.49
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.09
LogP ≤ 53.49
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-(2,6-dichlorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671276
1-[2,6-di(propan-2-yl)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669679
1-(2-amino-6-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672168
1-(2-ethyl-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669897
1-(2-fluoro-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670683
1-phenyl-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672207
1-(2-bromo-4-chloro-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670611
1-(2-hydroxy-6-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671346
1-(2,4-dibromo-6-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670231
1-(2-bromo-5-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670432
4-(sulfanylmethyl)-1-(2,4,6-trifluorophenyl)pyrrolidin-2-one
CID 168671314
4-(aminomethyl)-1-(2-bromo-6-nitrophenyl)pyrrolidin-2-one
CID 168660554

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dibromophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-(2,6-dibromophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168671218) is 1-(2,6-dibromophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(2,6-dibromophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(2,6-dibromophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one is O=C1CC(CS)CN1c1c(Br)cccc1Br.
What is the InChIKey of 1-(2,6-dibromophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is LXGLGNCAPRFNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br2NOS/c12-8-2-1-3-9(13)11(8)14-5-7(6-16)4-10(14)15/h1-3,7,16H,4-6H2.
What are the key properties of 1-(2,6-dibromophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
1-(2,6-dibromophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 365.09 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dibromophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168671218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).