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

C12H16O2S — CID 85353102

IUPAC2,2-dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane
SMILESCC1(C)OCC(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
InChIKeyMSLYQXIPAQOTNP-UHFFFAOYSA-N
MW224.33 g/mol
LogP2.93
Rot. Bonds3

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

2,2-dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane (PubChem CID 85353102) has the molecular formula C12H16O2S and a molecular weight of 224.33 g/mol. Its IUPAC name is 2,2-dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane.

Molecular Properties

Compound Name2,2-dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane
PubChem CID85353102
Molecular FormulaC12H16O2S
Molecular Weight224.33 g/mol
Exact Mass224.09
IUPAC Name2,2-dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane
SMILESCC1(C)OCC(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
InChIKeyMSLYQXIPAQOTNP-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane?
The IUPAC name of 2,2-dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane (CID 85353102) is 2,2-dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane.
What is the SMILES notation for 2,2-dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane?
The canonical SMILES for 2,2-dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane is CC1(C)OCC(CSc2ccccc2)O1.
What is the InChIKey of 2,2-dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane?
The InChIKey is MSLYQXIPAQOTNP-UHFFFAOYSA-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.
What are the key properties of 2,2-dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane?
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 2,2-dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane is sourced from PubChem (CID 85353102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).