(2S)-1-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-4-thiophen-3-ylbutane-1,4-dione

C22H20O4S2 — CID 41137585

IUPAC(2S)-1-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-4-thiophen-3-ylbutane-1,4-dione
SMILESCc1ccc(C(=O)[C@H](CC(=O)c2ccsc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H20O4S2/c1-15-3-7-17(8-4-15)22(24)21(13-20(23)18-11-12-27-14-18)28(25,26)19-9-5-16(2)6-10-19/h3-12,14,21H,13H2,1-2H3/t21-/m0/s1
InChIKeyLJQQVPDRQTVNRE-NRFANRHFSA-N
MW412.53 g/mol
LogP4.66
Rot. Bonds7

About (2S)-1-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-4-thiophen-3-ylbutane-1,4-dione

(2S)-1-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-4-thiophen-3-ylbutane-1,4-dione (PubChem CID 41137585) has the molecular formula C22H20O4S2 and a molecular weight of 412.53 g/mol. Its IUPAC name is (2S)-1-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-4-thiophen-3-ylbutane-1,4-dione.

Molecular Properties

Compound Name(2S)-1-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-4-thiophen-3-ylbutane-1,4-dione
PubChem CID41137585
Molecular FormulaC22H20O4S2
Molecular Weight412.53 g/mol
Exact Mass412.08
IUPAC Name(2S)-1-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-4-thiophen-3-ylbutane-1,4-dione
SMILESCc1ccc(C(=O)[C@H](CC(=O)c2ccsc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H20O4S2/c1-15-3-7-17(8-4-15)22(24)21(13-20(23)18-11-12-27-14-18)28(25,26)19-9-5-16(2)6-10-19/h3-12,14,21H,13H2,1-2H3/t21-/m0/s1
InChIKeyLJQQVPDRQTVNRE-NRFANRHFSA-N
XLogP4.66
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-4-thiophen-3-ylbutane-1,4-dione?
The IUPAC name of (2S)-1-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-4-thiophen-3-ylbutane-1,4-dione (CID 41137585) is (2S)-1-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-4-thiophen-3-ylbutane-1,4-dione.
What is the SMILES notation for (2S)-1-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-4-thiophen-3-ylbutane-1,4-dione?
The canonical SMILES for (2S)-1-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-4-thiophen-3-ylbutane-1,4-dione is Cc1ccc(C(=O)[C@H](CC(=O)c2ccsc2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (2S)-1-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-4-thiophen-3-ylbutane-1,4-dione?
The InChIKey is LJQQVPDRQTVNRE-NRFANRHFSA-N. The full InChI is InChI=1S/C22H20O4S2/c1-15-3-7-17(8-4-15)22(24)21(13-20(23)18-11-12-27-14-18)28(25,26)19-9-5-16(2)6-10-19/h3-12,14,21H,13H2,1-2H3/t21-/m0/s1.
What are the key properties of (2S)-1-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-4-thiophen-3-ylbutane-1,4-dione?
(2S)-1-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-4-thiophen-3-ylbutane-1,4-dione has a molecular weight of 412.53 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-4-thiophen-3-ylbutane-1,4-dione is sourced from PubChem (CID 41137585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).