S-ethyl (2S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carbothioate

C20H20FNO3S2 — CID 156831223

IUPACS-ethyl (2S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carbothioate
SMILESCCSC(=O)C1=CCN(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C20H20FNO3S2/c1-3-26-20(23)18-12-13-22(19(18)15-6-8-16(21)9-7-15)27(24,25)17-10-4-14(2)5-11-17/h4-12,19H,3,13H2,1-2H3/t19-/m0/s1
InChIKeyTYFWXSHQVQMKRA-IBGZPJMESA-N
MW405.52 g/mol
LogP4.09
Rot. Bonds5

About S-ethyl (2S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carbothioate

S-ethyl (2S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carbothioate (PubChem CID 156831223) has the molecular formula C20H20FNO3S2 and a molecular weight of 405.52 g/mol. Its IUPAC name is S-ethyl (2S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carbothioate.

Molecular Properties

Compound NameS-ethyl (2S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carbothioate
PubChem CID156831223
Molecular FormulaC20H20FNO3S2
Molecular Weight405.52 g/mol
Exact Mass405.09
IUPAC NameS-ethyl (2S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carbothioate
SMILESCCSC(=O)C1=CCN(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C20H20FNO3S2/c1-3-26-20(23)18-12-13-22(19(18)15-6-8-16(21)9-7-15)27(24,25)17-10-4-14(2)5-11-17/h4-12,19H,3,13H2,1-2H3/t19-/m0/s1
InChIKeyTYFWXSHQVQMKRA-IBGZPJMESA-N
XLogP4.09
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-ethyl (2S)-1-(4-chlorophenyl)sulfonyl-2-(4-fluorophenyl)-2,5-dihydropyrrole-3-carbothioate
CID 156831158
S-ethyl (2R)-1-(4-chlorophenyl)sulfonyl-2-(4-fluorophenyl)-2,5-dihydropyrrole-3-carbothioate
CID 156831090
S-ethyl (2S)-2-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carbothioate
CID 156831275
S-ethyl (2S)-2-(4-chlorophenyl)-1-(4-chlorophenyl)sulfonyl-2,5-dihydropyrrole-3-carbothioate
CID 156831163
ethyl 2-(4-fluorophenyl)-1-(4-fluorophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 53382877
ethyl 1-(4-chlorophenyl)sulfonyl-2-(4-fluorophenyl)-2,5-dihydropyrrole-3-carboxylate
CID 156831124
ethyl 2-(4-bromophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359102
ethyl 2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 10811049
(2R)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine
CID 101342795
(5R)-5-ethyl-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
CID 58361077
ethyl 1-(2-bromophenyl)sulfonyl-2-(4-fluorophenyl)-2,5-dihydropyrrole-3-carboxylate
CID 51359159
2-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
CID 16655750

Frequently Asked Questions

What is the IUPAC name of S-ethyl (2S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carbothioate?
The IUPAC name of S-ethyl (2S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carbothioate (CID 156831223) is S-ethyl (2S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carbothioate.
What is the SMILES notation for S-ethyl (2S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carbothioate?
The canonical SMILES for S-ethyl (2S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carbothioate is CCSC(=O)C1=CCN(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccc(F)cc1.
What is the InChIKey of S-ethyl (2S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carbothioate?
The InChIKey is TYFWXSHQVQMKRA-IBGZPJMESA-N. The full InChI is InChI=1S/C20H20FNO3S2/c1-3-26-20(23)18-12-13-22(19(18)15-6-8-16(21)9-7-15)27(24,25)17-10-4-14(2)5-11-17/h4-12,19H,3,13H2,1-2H3/t19-/m0/s1.
What are the key properties of S-ethyl (2S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carbothioate?
S-ethyl (2S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carbothioate has a molecular weight of 405.52 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (2S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carbothioate is sourced from PubChem (CID 156831223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).