1-[(2,5-dibromophenyl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one

C12H13Br2NOS — CID 168671055

IUPAC1-[(2,5-dibromophenyl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1Cc1cc(Br)ccc1Br
InChIInChI=1S/C12H13Br2NOS/c13-10-1-2-11(14)9(4-10)6-15-5-8(7-17)3-12(15)16/h1-2,4,8,17H,3,5-7H2
InChIKeyKXJDAWTUVFEIKF-UHFFFAOYSA-N
MW379.12 g/mol
LogP3.49
Rot. Bonds3

About 1-[(2,5-dibromophenyl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one

1-[(2,5-dibromophenyl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168671055) has the molecular formula C12H13Br2NOS and a molecular weight of 379.12 g/mol. Its IUPAC name is 1-[(2,5-dibromophenyl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(2,5-dibromophenyl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168671055
Molecular FormulaC12H13Br2NOS
Molecular Weight379.12 g/mol
Exact Mass376.91
IUPAC Name1-[(2,5-dibromophenyl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1Cc1cc(Br)ccc1Br
InChIInChI=1S/C12H13Br2NOS/c13-10-1-2-11(14)9(4-10)6-15-5-8(7-17)3-12(15)16/h1-2,4,8,17H,3,5-7H2
InChIKeyKXJDAWTUVFEIKF-UHFFFAOYSA-N
XLogP3.49
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.12
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-[(5-bromo-2-chlorophenyl)methyl]-4-(bromomethyl)pyrrolidin-2-one
CID 168505056
1-[(2-bromo-5-methoxyphenyl)methyl]-4-propylpyrrolidin-2-one
CID 104512444
1-[(2-pyrrolidin-1-ylphenyl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671103
1-[[4-(aminomethyl)phenyl]methyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671137
1-[(2,6-difluorophenyl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671051
1-(6-bromonaphthalen-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672101
1-(4-bromo-2-hydroxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671653
1-(1H-indol-7-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671119
1-[[2-(difluoromethoxy)phenyl]methyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671108
1-[(4-bromo-3-chlorophenyl)methyl]-4-(bromomethyl)pyrrolidin-2-one
CID 168505063
1-[(2-bromophenyl)methyl]-4-chloropyrrolidin-2-one
CID 168688744
1-[(1-methylpyrazol-3-yl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670791

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dibromophenyl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-[(2,5-dibromophenyl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168671055) is 1-[(2,5-dibromophenyl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-[(2,5-dibromophenyl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-[(2,5-dibromophenyl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one is O=C1CC(CS)CN1Cc1cc(Br)ccc1Br.
What is the InChIKey of 1-[(2,5-dibromophenyl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is KXJDAWTUVFEIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2NOS/c13-10-1-2-11(14)9(4-10)6-15-5-8(7-17)3-12(15)16/h1-2,4,8,17H,3,5-7H2.
What are the key properties of 1-[(2,5-dibromophenyl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
1-[(2,5-dibromophenyl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 379.12 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dibromophenyl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168671055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).