1-(4-bromophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylethanone

C14H16BrNO2S — CID 4572688

IUPAC1-(4-bromophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylethanone
SMILESO=C(CSCC(=O)N1CCCC1)c1ccc(Br)cc1
InChIInChI=1S/C14H16BrNO2S/c15-12-5-3-11(4-6-12)13(17)9-19-10-14(18)16-7-1-2-8-16/h3-6H,1-2,7-10H2
InChIKeyXNQQYJBDKAOFFZ-UHFFFAOYSA-N
MW342.26 g/mol
LogP2.99
Rot. Bonds5

About 1-(4-bromophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylethanone

1-(4-bromophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylethanone (PubChem CID 4572688) has the molecular formula C14H16BrNO2S and a molecular weight of 342.26 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylethanone
PubChem CID4572688
Molecular FormulaC14H16BrNO2S
Molecular Weight342.26 g/mol
Exact Mass341.01
IUPAC Name1-(4-bromophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylethanone
SMILESO=C(CSCC(=O)N1CCCC1)c1ccc(Br)cc1
InChIInChI=1S/C14H16BrNO2S/c15-12-5-3-11(4-6-12)13(17)9-19-10-14(18)16-7-1-2-8-16/h3-6H,1-2,7-10H2
InChIKeyXNQQYJBDKAOFFZ-UHFFFAOYSA-N
XLogP2.99
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-Bromophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone
CID 848427
2-(4-Bromophenyl)-2-oxoethyl diethyldithiocarbamate
CID 2290111
1-(4-Bromophenyl)-2-pyrrolidin-1-ylethane-1,2-dione
CID 72014161
3-[2-(4-Bromophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 3810884
2-(diethylamino)ethyl (1Z)-2-(4-bromophenyl)-N-hydroxy-2-oxoethanimidothioate;hydrochloride
CID 13229215
2-(diethylamino)ethyl (1E)-2-(4-bromophenyl)-N-hydroxy-2-oxoethanimidothioate;hydrochloride
CID 45259411
3-Ethyl-5-(p-bromobenzoyl)rhodanine
CID 129786571
(5E)-5-[(4-bromophenyl)methylidene]-3-phenacyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 155555508
(2Z)-2-[3-[2-(4-bromophenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile
CID 2400865
3-(4-Bromobenzoyl)-1,3-thiazolidine-2-thione
CID 5251656
3-[(2R)-2-(4-bromophenyl)-2-fluoroacetyl]-1,3-thiazolidin-2-one
CID 101492425
1-(4-Bromophenyl)-2-(piperidylcarbonylthio)ethan-1-one
CID 4279008

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylethanone?
The IUPAC name of 1-(4-bromophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylethanone (CID 4572688) is 1-(4-bromophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylethanone is O=C(CSCC(=O)N1CCCC1)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylethanone?
The InChIKey is XNQQYJBDKAOFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2S/c15-12-5-3-11(4-6-12)13(17)9-19-10-14(18)16-7-1-2-8-16/h3-6H,1-2,7-10H2.
What are the key properties of 1-(4-bromophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylethanone?
1-(4-bromophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylethanone has a molecular weight of 342.26 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylethanone is sourced from PubChem (CID 4572688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).