(4S)-2,2,4-trimethyl-6-phenylsulfanyl-1,3-dioxane

C13H18O2S — CID 134986391

IUPAC(4S)-2,2,4-trimethyl-6-phenylsulfanyl-1,3-dioxane
SMILESC[C@H]1CC(Sc2ccccc2)OC(C)(C)O1
InChIInChI=1S/C13H18O2S/c1-10-9-12(15-13(2,3)14-10)16-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3/t10-,12?/m0/s1
InChIKeyAVBQOJZQGOZPPF-NUHJPDEHSA-N
MW238.35 g/mol
LogP3.67
Rot. Bonds2

About (4S)-2,2,4-trimethyl-6-phenylsulfanyl-1,3-dioxane

(4S)-2,2,4-trimethyl-6-phenylsulfanyl-1,3-dioxane (PubChem CID 134986391) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is (4S)-2,2,4-trimethyl-6-phenylsulfanyl-1,3-dioxane.

Molecular Properties

Compound Name(4S)-2,2,4-trimethyl-6-phenylsulfanyl-1,3-dioxane
PubChem CID134986391
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name(4S)-2,2,4-trimethyl-6-phenylsulfanyl-1,3-dioxane
SMILESC[C@H]1CC(Sc2ccccc2)OC(C)(C)O1
InChIInChI=1S/C13H18O2S/c1-10-9-12(15-13(2,3)14-10)16-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3/t10-,12?/m0/s1
InChIKeyAVBQOJZQGOZPPF-NUHJPDEHSA-N
XLogP3.67
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Tetrahydro-2-(phenylthio)-2H-pyran
CID 89408
2,2-Dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane
CID 85353102
1-[(2,2-Diethoxyethyl)thio]-4-fluorobenzene
CID 12475295
[(3,3-Diethoxypropyl)sulfanyl]benzene
CID 3746341
[(2,2-Diethoxyethyl)sulfanyl]benzene
CID 12463580
(Phenylthio)acetic acid, butyl ester
CID 181774
1-Butoxy-2-phenylmercaptoethane
CID 271491
6-Methyl-6-(phenylsulfanylmethyl)-3,3-dipropyl-1,2,4-trioxane
CID 71597173
2-[(Phenylsulfanyl)methyl]oxane
CID 13757446
Vxrawfhajvobkr-uhfffaoysa-
CID 15254405
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-phenylsulfanyloxan-3-yl] acetate
CID 10451655
[(2,2-Dimethoxyethyl)thio]benzene
CID 10584119

Frequently Asked Questions

What is the IUPAC name of (4S)-2,2,4-trimethyl-6-phenylsulfanyl-1,3-dioxane?
The IUPAC name of (4S)-2,2,4-trimethyl-6-phenylsulfanyl-1,3-dioxane (CID 134986391) is (4S)-2,2,4-trimethyl-6-phenylsulfanyl-1,3-dioxane.
What is the SMILES notation for (4S)-2,2,4-trimethyl-6-phenylsulfanyl-1,3-dioxane?
The canonical SMILES for (4S)-2,2,4-trimethyl-6-phenylsulfanyl-1,3-dioxane is C[C@H]1CC(Sc2ccccc2)OC(C)(C)O1.
What is the InChIKey of (4S)-2,2,4-trimethyl-6-phenylsulfanyl-1,3-dioxane?
The InChIKey is AVBQOJZQGOZPPF-NUHJPDEHSA-N. The full InChI is InChI=1S/C13H18O2S/c1-10-9-12(15-13(2,3)14-10)16-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3/t10-,12?/m0/s1.
What are the key properties of (4S)-2,2,4-trimethyl-6-phenylsulfanyl-1,3-dioxane?
(4S)-2,2,4-trimethyl-6-phenylsulfanyl-1,3-dioxane has a molecular weight of 238.35 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,2,4-trimethyl-6-phenylsulfanyl-1,3-dioxane is sourced from PubChem (CID 134986391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).