(E,2S)-4-(4-methylphenyl)sulfonyl-4-methylsulfanylbut-3-en-2-ol

C12H16O3S2 — CID 10378560

IUPAC(E,2S)-4-(4-methylphenyl)sulfonyl-4-methylsulfanylbut-3-en-2-ol
SMILESCS/C(=C\[C@H](C)O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H16O3S2/c1-9-4-6-11(7-5-9)17(14,15)12(16-3)8-10(2)13/h4-8,10,13H,1-3H3/b12-8+/t10-/m0/s1
InChIKeyZLWFXIGXPRTDNX-MJWAUXSNSA-N
MW272.39 g/mol
LogP2.35
Rot. Bonds4

About (E,2S)-4-(4-methylphenyl)sulfonyl-4-methylsulfanylbut-3-en-2-ol

(E,2S)-4-(4-methylphenyl)sulfonyl-4-methylsulfanylbut-3-en-2-ol (PubChem CID 10378560) has the molecular formula C12H16O3S2 and a molecular weight of 272.39 g/mol. Its IUPAC name is (E,2S)-4-(4-methylphenyl)sulfonyl-4-methylsulfanylbut-3-en-2-ol.

Molecular Properties

Compound Name(E,2S)-4-(4-methylphenyl)sulfonyl-4-methylsulfanylbut-3-en-2-ol
PubChem CID10378560
Molecular FormulaC12H16O3S2
Molecular Weight272.39 g/mol
Exact Mass272.05
IUPAC Name(E,2S)-4-(4-methylphenyl)sulfonyl-4-methylsulfanylbut-3-en-2-ol
SMILESCS/C(=C\[C@H](C)O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H16O3S2/c1-9-4-6-11(7-5-9)17(14,15)12(16-3)8-10(2)13/h4-8,10,13H,1-3H3/b12-8+/t10-/m0/s1
InChIKeyZLWFXIGXPRTDNX-MJWAUXSNSA-N
XLogP2.35
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Methanol, 1-[(4-methylphenyl)sulfonyl]-
CID 75131
Ethanol, 2-[(4-methylphenyl)sulfonyl]-
CID 89682
Acetic acid, thio-, S,S'-(2-hydroxytrimethylene) ester, p-toluenesulfonate
CID 55328
Methylthiomethyl p-tolyl sulfone
CID 548421
1,1-Dioxo-2,3-dihydro-1lambda6-thiophen-3-yl 4-methylbenzene-1-sulfonate
CID 561408
3-(4-Methylbenzene-1-sulfonyl)propane-1,2-diol
CID 115623
(S)-3-Butene-1,2-diol-1-(p-toluenesulfonate)
CID 7015761
(S)-(+)-1-Methylpropyl 4-methylbenzenesulfonate
CID 11075166
(1R)-1-(4-methanesulfonylphenyl)ethan-1-ol
CID 25324440
4-[(4-Methylphenyl)sulfonyl]tetrahydro-3-thiopheneol 1,1-dioxide
CID 2829781
N-[bis(2-hydroxyethyl)-lambda~4~-sulfanylidene]-4-methylbenzenesulfonamide
CID 257521
(E)-1-(p-Tolylsulfonyl)-1-propen-3-ol
CID 1735958

Frequently Asked Questions

What is the IUPAC name of (E,2S)-4-(4-methylphenyl)sulfonyl-4-methylsulfanylbut-3-en-2-ol?
The IUPAC name of (E,2S)-4-(4-methylphenyl)sulfonyl-4-methylsulfanylbut-3-en-2-ol (CID 10378560) is (E,2S)-4-(4-methylphenyl)sulfonyl-4-methylsulfanylbut-3-en-2-ol.
What is the SMILES notation for (E,2S)-4-(4-methylphenyl)sulfonyl-4-methylsulfanylbut-3-en-2-ol?
The canonical SMILES for (E,2S)-4-(4-methylphenyl)sulfonyl-4-methylsulfanylbut-3-en-2-ol is CS/C(=C\[C@H](C)O)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (E,2S)-4-(4-methylphenyl)sulfonyl-4-methylsulfanylbut-3-en-2-ol?
The InChIKey is ZLWFXIGXPRTDNX-MJWAUXSNSA-N. The full InChI is InChI=1S/C12H16O3S2/c1-9-4-6-11(7-5-9)17(14,15)12(16-3)8-10(2)13/h4-8,10,13H,1-3H3/b12-8+/t10-/m0/s1.
What are the key properties of (E,2S)-4-(4-methylphenyl)sulfonyl-4-methylsulfanylbut-3-en-2-ol?
(E,2S)-4-(4-methylphenyl)sulfonyl-4-methylsulfanylbut-3-en-2-ol has a molecular weight of 272.39 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-4-(4-methylphenyl)sulfonyl-4-methylsulfanylbut-3-en-2-ol is sourced from PubChem (CID 10378560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).