(4R)-2,2-dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane

C12H16O2S — CID 10977116

IUPAC(4R)-2,2-dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane
SMILESCC1(C)OC[C@H](CSc2ccccc2)O1
InChIInChI=1S/C12H16O2S/c1-12(2)13-8-10(14-12)9-15-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3/t10-/m1/s1
InChIKeyMSLYQXIPAQOTNP-SNVBAGLBSA-N
MW224.33 g/mol
LogP2.93
Rot. Bonds3

About (4R)-2,2-dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane

(4R)-2,2-dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane (PubChem CID 10977116) has the molecular formula C12H16O2S and a molecular weight of 224.33 g/mol. Its IUPAC name is (4R)-2,2-dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane.

Molecular Properties

Compound Name(4R)-2,2-dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane
PubChem CID10977116
Molecular FormulaC12H16O2S
Molecular Weight224.33 g/mol
Exact Mass224.09
IUPAC Name(4R)-2,2-dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane
SMILESCC1(C)OC[C@H](CSc2ccccc2)O1
InChIInChI=1S/C12H16O2S/c1-12(2)13-8-10(14-12)9-15-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3/t10-/m1/s1
InChIKeyMSLYQXIPAQOTNP-SNVBAGLBSA-N
XLogP2.93
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-Dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane
CID 85353102
4-[Fluoro(phenylsulfanyl)methyl]-1,3-dioxolan-2-one
CID 11276240
4-(Phenylthiodifluoromethyl)-1,3-dioxolane-2-one
CID 11379595
1-[(2,2-Diethoxyethyl)thio]-4-fluorobenzene
CID 12475295
[(3,3-Diethoxypropyl)sulfanyl]benzene
CID 3746341
2-[3-(Benzenesulfonyl)propyl]-1,3-dioxolane
CID 11118676
[(2,2-Diethoxyethyl)sulfanyl]benzene
CID 12463580
1-(Phenylsulfanyl)-3-[(propan-2-yl)oxy]propan-2-ol
CID 60670968
1-Ethoxy-3-phenylsulfanylpropan-2-ol
CID 2953136
6-Methyl-6-(phenylsulfanylmethyl)-3,3-dipropyl-1,2,4-trioxane
CID 71597173
8-(Benzenesulfinyl)-1,4-dioxaspiro[4.4]nonane
CID 13479852
1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-2-phenylsulfanylethanone
CID 14168824

Frequently Asked Questions

What is the IUPAC name of (4R)-2,2-dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane?
The IUPAC name of (4R)-2,2-dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane (CID 10977116) is (4R)-2,2-dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane.
What is the SMILES notation for (4R)-2,2-dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane?
The canonical SMILES for (4R)-2,2-dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane is CC1(C)OC[C@H](CSc2ccccc2)O1.
What is the InChIKey of (4R)-2,2-dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane?
The InChIKey is MSLYQXIPAQOTNP-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H16O2S/c1-12(2)13-8-10(14-12)9-15-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3/t10-/m1/s1.
What are the key properties of (4R)-2,2-dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane?
(4R)-2,2-dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane has a molecular weight of 224.33 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2,2-dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane is sourced from PubChem (CID 10977116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).