1-[4-(2-methylsulfanylethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride

C13H16FNO3S2 — CID 168714210

IUPAC1-[4-(2-methylsulfanylethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESCSCCc1ccc(N2CC(S(=O)(=O)F)CC2=O)cc1
InChIInChI=1S/C13H16FNO3S2/c1-19-7-6-10-2-4-11(5-3-10)15-9-12(8-13(15)16)20(14,17)18/h2-5,12H,6-9H2,1H3
InChIKeyMSORFWIEMQZOOR-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.00
Rot. Bonds5

About 1-[4-(2-methylsulfanylethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride

1-[4-(2-methylsulfanylethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride (PubChem CID 168714210) has the molecular formula C13H16FNO3S2 and a molecular weight of 317.41 g/mol. Its IUPAC name is 1-[4-(2-methylsulfanylethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride.

Molecular Properties

Compound Name1-[4-(2-methylsulfanylethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
PubChem CID168714210
Molecular FormulaC13H16FNO3S2
Molecular Weight317.41 g/mol
Exact Mass317.06
IUPAC Name1-[4-(2-methylsulfanylethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESCSCCc1ccc(N2CC(S(=O)(=O)F)CC2=O)cc1
InChIInChI=1S/C13H16FNO3S2/c1-19-7-6-10-2-4-11(5-3-10)15-9-12(8-13(15)16)20(14,17)18/h2-5,12H,6-9H2,1H3
InChIKeyMSORFWIEMQZOOR-UHFFFAOYSA-N
XLogP2.00
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714211
1-[4-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168716006
4-[4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)phenyl]butanoic acid
CID 168715999
1-[4-(cyanomethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715996
1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713785
5-oxo-1-(4-phenylphenyl)pyrrolidine-3-sulfonyl fluoride
CID 168715472
5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidine-3-sulfonyl fluoride
CID 168715991
S-[[1-[4-(2-methylsulfanylethyl)phenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666968
1-[4-(2-methoxyethoxy)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714015
1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715421
1-(4-iodo-3-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714313
1-[4-(4-bromophenoxy)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715505

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylsulfanylethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The IUPAC name of 1-[4-(2-methylsulfanylethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride (CID 168714210) is 1-[4-(2-methylsulfanylethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride.
What is the SMILES notation for 1-[4-(2-methylsulfanylethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The canonical SMILES for 1-[4-(2-methylsulfanylethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride is CSCCc1ccc(N2CC(S(=O)(=O)F)CC2=O)cc1.
What is the InChIKey of 1-[4-(2-methylsulfanylethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The InChIKey is MSORFWIEMQZOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3S2/c1-19-7-6-10-2-4-11(5-3-10)15-9-12(8-13(15)16)20(14,17)18/h2-5,12H,6-9H2,1H3.
What are the key properties of 1-[4-(2-methylsulfanylethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
1-[4-(2-methylsulfanylethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride has a molecular weight of 317.41 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylsulfanylethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride is sourced from PubChem (CID 168714210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).