(2S,3S)-3-(2-methyl-1,3-dioxan-2-yl)-4-(4-methylphenyl)sulfonyl-4-methylsulfanylbutan-2-ol

C17H26O5S2 — CID 10317301

IUPAC(2S,3S)-3-(2-methyl-1,3-dioxan-2-yl)-4-(4-methylphenyl)sulfonyl-4-methylsulfanylbutan-2-ol
SMILESCSC([C@@H]([C@H](C)O)C1(C)OCCCO1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H26O5S2/c1-12-6-8-14(9-7-12)24(19,20)16(23-4)15(13(2)18)17(3)21-10-5-11-22-17/h6-9,13,15-16,18H,5,10-11H2,1-4H3/t13-,15+,16?/m0/s1
InChIKeyZOAGDLCDKSBEOB-GVJPCGBOSA-N
MW374.52 g/mol
LogP2.61
Rot. Bonds6

About (2S,3S)-3-(2-methyl-1,3-dioxan-2-yl)-4-(4-methylphenyl)sulfonyl-4-methylsulfanylbutan-2-ol

(2S,3S)-3-(2-methyl-1,3-dioxan-2-yl)-4-(4-methylphenyl)sulfonyl-4-methylsulfanylbutan-2-ol (PubChem CID 10317301) has the molecular formula C17H26O5S2 and a molecular weight of 374.52 g/mol. Its IUPAC name is (2S,3S)-3-(2-methyl-1,3-dioxan-2-yl)-4-(4-methylphenyl)sulfonyl-4-methylsulfanylbutan-2-ol.

Molecular Properties

Compound Name(2S,3S)-3-(2-methyl-1,3-dioxan-2-yl)-4-(4-methylphenyl)sulfonyl-4-methylsulfanylbutan-2-ol
PubChem CID10317301
Molecular FormulaC17H26O5S2
Molecular Weight374.52 g/mol
Exact Mass374.12
IUPAC Name(2S,3S)-3-(2-methyl-1,3-dioxan-2-yl)-4-(4-methylphenyl)sulfonyl-4-methylsulfanylbutan-2-ol
SMILESCSC([C@@H]([C@H](C)O)C1(C)OCCCO1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H26O5S2/c1-12-6-8-14(9-7-12)24(19,20)16(23-4)15(13(2)18)17(3)21-10-5-11-22-17/h6-9,13,15-16,18H,5,10-11H2,1-4H3/t13-,15+,16?/m0/s1
InChIKeyZOAGDLCDKSBEOB-GVJPCGBOSA-N
XLogP2.61
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.52
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,3S)-3-(2-methyl-1,3-dioxan-2-yl)-4-(4-methylphenyl)sulfonyl-4-methylsulfanylbutan-2-ol with MolForge

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Related Compounds

1-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpropan-2-ol
CID 10088396
1-methyl-4-[(1R,2S)-2-methyl-1-methylsulfanylhexyl]sulfonylbenzene
CID 101018496
1-methyl-4-[(1R,2R)-2-methyl-1-methylsulfanylhexyl]sulfonylbenzene
CID 10590369
bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+)
CID 23230882
bis(4-methylbenzenesulfonic acid);oxane
CID 173435913
[4-[(2R,3R)-3-acetyloxy-2-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]butanoyl]phenyl] acetate
CID 10983647
1-(difluoromethylsulfonyl)-4-methylbenzene;fluoromethane
CID 143485097
[chloro-(4-methylphenyl)sulfonylmethyl]-trimethylsilane
CID 15914587
1-(1-cyclopropylethylsulfonyl)-4-methylbenzene
CID 135078085
2-hydroxy-3-(4-methylphenyl)sulfonylbutanenitrile
CID 121217021
2-cyclohexyl-3-(4-methylphenyl)sulfonylbut-1-en-1-one
CID 174800022
2,4-dimethyl-3-methylsulfanylpenta-1,4-diene;4-methylbenzenesulfonic acid
CID 6713736

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(2-methyl-1,3-dioxan-2-yl)-4-(4-methylphenyl)sulfonyl-4-methylsulfanylbutan-2-ol?
The IUPAC name of (2S,3S)-3-(2-methyl-1,3-dioxan-2-yl)-4-(4-methylphenyl)sulfonyl-4-methylsulfanylbutan-2-ol (CID 10317301) is (2S,3S)-3-(2-methyl-1,3-dioxan-2-yl)-4-(4-methylphenyl)sulfonyl-4-methylsulfanylbutan-2-ol.
What is the SMILES notation for (2S,3S)-3-(2-methyl-1,3-dioxan-2-yl)-4-(4-methylphenyl)sulfonyl-4-methylsulfanylbutan-2-ol?
The canonical SMILES for (2S,3S)-3-(2-methyl-1,3-dioxan-2-yl)-4-(4-methylphenyl)sulfonyl-4-methylsulfanylbutan-2-ol is CSC([C@@H]([C@H](C)O)C1(C)OCCCO1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2S,3S)-3-(2-methyl-1,3-dioxan-2-yl)-4-(4-methylphenyl)sulfonyl-4-methylsulfanylbutan-2-ol?
The InChIKey is ZOAGDLCDKSBEOB-GVJPCGBOSA-N. The full InChI is InChI=1S/C17H26O5S2/c1-12-6-8-14(9-7-12)24(19,20)16(23-4)15(13(2)18)17(3)21-10-5-11-22-17/h6-9,13,15-16,18H,5,10-11H2,1-4H3/t13-,15+,16?/m0/s1.
What are the key properties of (2S,3S)-3-(2-methyl-1,3-dioxan-2-yl)-4-(4-methylphenyl)sulfonyl-4-methylsulfanylbutan-2-ol?
(2S,3S)-3-(2-methyl-1,3-dioxan-2-yl)-4-(4-methylphenyl)sulfonyl-4-methylsulfanylbutan-2-ol has a molecular weight of 374.52 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(2-methyl-1,3-dioxan-2-yl)-4-(4-methylphenyl)sulfonyl-4-methylsulfanylbutan-2-ol is sourced from PubChem (CID 10317301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).