(4S,5R)-2,2-dimethyl-4-(2-methylpropyl)-5-(phenylsulfanylmethyl)-1,3-dioxolane

C16H24O2S — CID 57173259

IUPAC(4S,5R)-2,2-dimethyl-4-(2-methylpropyl)-5-(phenylsulfanylmethyl)-1,3-dioxolane
SMILESCC(C)C[C@@H]1OC(C)(C)O[C@H]1CSc1ccccc1
InChIInChI=1S/C16H24O2S/c1-12(2)10-14-15(18-16(3,4)17-14)11-19-13-8-6-5-7-9-13/h5-9,12,14-15H,10-11H2,1-4H3/t14-,15-/m0/s1
InChIKeyAPHWSSVBLDUWII-GJZGRUSLSA-N
MW280.43 g/mol
LogP4.34
Rot. Bonds5

About (4S,5R)-2,2-dimethyl-4-(2-methylpropyl)-5-(phenylsulfanylmethyl)-1,3-dioxolane

(4S,5R)-2,2-dimethyl-4-(2-methylpropyl)-5-(phenylsulfanylmethyl)-1,3-dioxolane (PubChem CID 57173259) has the molecular formula C16H24O2S and a molecular weight of 280.43 g/mol. Its IUPAC name is (4S,5R)-2,2-dimethyl-4-(2-methylpropyl)-5-(phenylsulfanylmethyl)-1,3-dioxolane.

Molecular Properties

Compound Name(4S,5R)-2,2-dimethyl-4-(2-methylpropyl)-5-(phenylsulfanylmethyl)-1,3-dioxolane
PubChem CID57173259
Molecular FormulaC16H24O2S
Molecular Weight280.43 g/mol
Exact Mass280.15
IUPAC Name(4S,5R)-2,2-dimethyl-4-(2-methylpropyl)-5-(phenylsulfanylmethyl)-1,3-dioxolane
SMILESCC(C)C[C@@H]1OC(C)(C)O[C@H]1CSc1ccccc1
InChIInChI=1S/C16H24O2S/c1-12(2)10-14-15(18-16(3,4)17-14)11-19-13-8-6-5-7-9-13/h5-9,12,14-15H,10-11H2,1-4H3/t14-,15-/m0/s1
InChIKeyAPHWSSVBLDUWII-GJZGRUSLSA-N
XLogP4.34
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.43
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-2,2-dimethyl-4-(2-methylpropyl)-5-(phenylsulfanylmethyl)-1,3-dioxolane?
The IUPAC name of (4S,5R)-2,2-dimethyl-4-(2-methylpropyl)-5-(phenylsulfanylmethyl)-1,3-dioxolane (CID 57173259) is (4S,5R)-2,2-dimethyl-4-(2-methylpropyl)-5-(phenylsulfanylmethyl)-1,3-dioxolane.
What is the SMILES notation for (4S,5R)-2,2-dimethyl-4-(2-methylpropyl)-5-(phenylsulfanylmethyl)-1,3-dioxolane?
The canonical SMILES for (4S,5R)-2,2-dimethyl-4-(2-methylpropyl)-5-(phenylsulfanylmethyl)-1,3-dioxolane is CC(C)C[C@@H]1OC(C)(C)O[C@H]1CSc1ccccc1.
What is the InChIKey of (4S,5R)-2,2-dimethyl-4-(2-methylpropyl)-5-(phenylsulfanylmethyl)-1,3-dioxolane?
The InChIKey is APHWSSVBLDUWII-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H24O2S/c1-12(2)10-14-15(18-16(3,4)17-14)11-19-13-8-6-5-7-9-13/h5-9,12,14-15H,10-11H2,1-4H3/t14-,15-/m0/s1.
What are the key properties of (4S,5R)-2,2-dimethyl-4-(2-methylpropyl)-5-(phenylsulfanylmethyl)-1,3-dioxolane?
(4S,5R)-2,2-dimethyl-4-(2-methylpropyl)-5-(phenylsulfanylmethyl)-1,3-dioxolane has a molecular weight of 280.43 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-2,2-dimethyl-4-(2-methylpropyl)-5-(phenylsulfanylmethyl)-1,3-dioxolane is sourced from PubChem (CID 57173259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).