1-[(1S)-1-(4-bromophenyl)ethyl]-4-sulfanylpyrrolidin-2-one

C12H14BrNOS — CID 168707754

IUPAC1-[(1S)-1-(4-bromophenyl)ethyl]-4-sulfanylpyrrolidin-2-one
SMILESC[C@@H](c1ccc(Br)cc1)N1CC(S)CC1=O
InChIInChI=1S/C12H14BrNOS/c1-8(9-2-4-10(13)5-3-9)14-7-11(16)6-12(14)15/h2-5,8,11,16H,6-7H2,1H3/t8-,11?/m0/s1
InChIKeyCXKCYMFZGYRBGM-YMNIQAILSA-N
MW300.22 g/mol
LogP3.04
Rot. Bonds2

About 1-[(1S)-1-(4-bromophenyl)ethyl]-4-sulfanylpyrrolidin-2-one

1-[(1S)-1-(4-bromophenyl)ethyl]-4-sulfanylpyrrolidin-2-one (PubChem CID 168707754) has the molecular formula C12H14BrNOS and a molecular weight of 300.22 g/mol. Its IUPAC name is 1-[(1S)-1-(4-bromophenyl)ethyl]-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[(1S)-1-(4-bromophenyl)ethyl]-4-sulfanylpyrrolidin-2-one
PubChem CID168707754
Molecular FormulaC12H14BrNOS
Molecular Weight300.22 g/mol
Exact Mass299.00
IUPAC Name1-[(1S)-1-(4-bromophenyl)ethyl]-4-sulfanylpyrrolidin-2-one
SMILESC[C@@H](c1ccc(Br)cc1)N1CC(S)CC1=O
InChIInChI=1S/C12H14BrNOS/c1-8(9-2-4-10(13)5-3-9)14-7-11(16)6-12(14)15/h2-5,8,11,16H,6-7H2,1H3/t8-,11?/m0/s1
InChIKeyCXKCYMFZGYRBGM-YMNIQAILSA-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'}

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Related Compounds

1-[1-(4-methylphenyl)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168707660
1-[1-(4-chlorophenyl)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168707640
4-(bromomethyl)-1-[(1S)-1-(4-bromophenyl)ethyl]pyrrolidin-2-one
CID 168503355
1-[1-(3,4-dimethylphenyl)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168707654
1-[(1S)-1-(4-bromophenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168710964
1-[1-(4-bromophenyl)ethyl]-4-phenylpiperidin-2-one;prop-1-ene
CID 143832781
5-oxo-1-[1-(4-sulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 144786464
1-[1-(4-chlorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669235
1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690179
1-[1-(4-tert-butylphenyl)ethyl]-4-chloropyrrolidin-2-one
CID 168686900
1-[1-(4-bromophenyl)ethyl]-3-methylpiperidin-4-one
CID 54975168
(4S)-4-(bromomethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
CID 24813930

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-bromophenyl)ethyl]-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-[(1S)-1-(4-bromophenyl)ethyl]-4-sulfanylpyrrolidin-2-one (CID 168707754) is 1-[(1S)-1-(4-bromophenyl)ethyl]-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-[(1S)-1-(4-bromophenyl)ethyl]-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-[(1S)-1-(4-bromophenyl)ethyl]-4-sulfanylpyrrolidin-2-one is C[C@@H](c1ccc(Br)cc1)N1CC(S)CC1=O.
What is the InChIKey of 1-[(1S)-1-(4-bromophenyl)ethyl]-4-sulfanylpyrrolidin-2-one?
The InChIKey is CXKCYMFZGYRBGM-YMNIQAILSA-N. The full InChI is InChI=1S/C12H14BrNOS/c1-8(9-2-4-10(13)5-3-9)14-7-11(16)6-12(14)15/h2-5,8,11,16H,6-7H2,1H3/t8-,11?/m0/s1.
What are the key properties of 1-[(1S)-1-(4-bromophenyl)ethyl]-4-sulfanylpyrrolidin-2-one?
1-[(1S)-1-(4-bromophenyl)ethyl]-4-sulfanylpyrrolidin-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-[(1S)-1-(4-bromophenyl)ethyl]-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168707754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).