1-[(S)-[(2S)-2-ethoxy-3-methyl-1-[(S)-(4-methylphenyl)sulfinyl]butyl]sulfinyl]-4-methylbenzene

C21H28O3S2 — CID 135061048

IUPAC1-[(S)-[(2S)-2-ethoxy-3-methyl-1-[(S)-(4-methylphenyl)sulfinyl]butyl]sulfinyl]-4-methylbenzene
SMILESCCO[C@@H](C(C)C)C([S@@](=O)c1ccc(C)cc1)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C21H28O3S2/c1-6-24-20(15(2)3)21(25(22)18-11-7-16(4)8-12-18)26(23)19-13-9-17(5)10-14-19/h7-15,20-21H,6H2,1-5H3/t20-,25-,26-/m0/s1
InChIKeyWTBUMFDFDNZVSB-XZZVZQAVSA-N
MW392.59 g/mol
LogP4.61
Rot. Bonds8

About 1-[(S)-[(2S)-2-ethoxy-3-methyl-1-[(S)-(4-methylphenyl)sulfinyl]butyl]sulfinyl]-4-methylbenzene

1-[(S)-[(2S)-2-ethoxy-3-methyl-1-[(S)-(4-methylphenyl)sulfinyl]butyl]sulfinyl]-4-methylbenzene (PubChem CID 135061048) has the molecular formula C21H28O3S2 and a molecular weight of 392.59 g/mol. Its IUPAC name is 1-[(S)-[(2S)-2-ethoxy-3-methyl-1-[(S)-(4-methylphenyl)sulfinyl]butyl]sulfinyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[(S)-[(2S)-2-ethoxy-3-methyl-1-[(S)-(4-methylphenyl)sulfinyl]butyl]sulfinyl]-4-methylbenzene
PubChem CID135061048
Molecular FormulaC21H28O3S2
Molecular Weight392.59 g/mol
Exact Mass392.15
IUPAC Name1-[(S)-[(2S)-2-ethoxy-3-methyl-1-[(S)-(4-methylphenyl)sulfinyl]butyl]sulfinyl]-4-methylbenzene
SMILESCCO[C@@H](C(C)C)C([S@@](=O)c1ccc(C)cc1)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C21H28O3S2/c1-6-24-20(15(2)3)21(25(22)18-11-7-16(4)8-12-18)26(23)19-13-9-17(5)10-14-19/h7-15,20-21H,6H2,1-5H3/t20-,25-,26-/m0/s1
InChIKeyWTBUMFDFDNZVSB-XZZVZQAVSA-N
XLogP4.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.59
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(S)-[(2S)-2-ethoxy-3-methyl-1-[(S)-(4-methylphenyl)sulfinyl]butyl]sulfinyl]-4-methylbenzene?
The IUPAC name of 1-[(S)-[(2S)-2-ethoxy-3-methyl-1-[(S)-(4-methylphenyl)sulfinyl]butyl]sulfinyl]-4-methylbenzene (CID 135061048) is 1-[(S)-[(2S)-2-ethoxy-3-methyl-1-[(S)-(4-methylphenyl)sulfinyl]butyl]sulfinyl]-4-methylbenzene.
What is the SMILES notation for 1-[(S)-[(2S)-2-ethoxy-3-methyl-1-[(S)-(4-methylphenyl)sulfinyl]butyl]sulfinyl]-4-methylbenzene?
The canonical SMILES for 1-[(S)-[(2S)-2-ethoxy-3-methyl-1-[(S)-(4-methylphenyl)sulfinyl]butyl]sulfinyl]-4-methylbenzene is CCO[C@@H](C(C)C)C([S@@](=O)c1ccc(C)cc1)[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of 1-[(S)-[(2S)-2-ethoxy-3-methyl-1-[(S)-(4-methylphenyl)sulfinyl]butyl]sulfinyl]-4-methylbenzene?
The InChIKey is WTBUMFDFDNZVSB-XZZVZQAVSA-N. The full InChI is InChI=1S/C21H28O3S2/c1-6-24-20(15(2)3)21(25(22)18-11-7-16(4)8-12-18)26(23)19-13-9-17(5)10-14-19/h7-15,20-21H,6H2,1-5H3/t20-,25-,26-/m0/s1.
What are the key properties of 1-[(S)-[(2S)-2-ethoxy-3-methyl-1-[(S)-(4-methylphenyl)sulfinyl]butyl]sulfinyl]-4-methylbenzene?
1-[(S)-[(2S)-2-ethoxy-3-methyl-1-[(S)-(4-methylphenyl)sulfinyl]butyl]sulfinyl]-4-methylbenzene has a molecular weight of 392.59 g/mol, XLogP of 4.61, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-[(2S)-2-ethoxy-3-methyl-1-[(S)-(4-methylphenyl)sulfinyl]butyl]sulfinyl]-4-methylbenzene is sourced from PubChem (CID 135061048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).