ethyl 2-[(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)methylsulfanyl]acetate

C17H24O4S — CID 59351113

IUPACethyl 2-[(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)methylsulfanyl]acetate
SMILESCCOC(=O)CSCC1(c2ccccc2)OCC(C)(C)CO1
InChIInChI=1S/C17H24O4S/c1-4-19-15(18)10-22-13-17(14-8-6-5-7-9-14)20-11-16(2,3)12-21-17/h5-9H,4,10-13H2,1-3H3
InChIKeyFCUIDKYRKDVTGK-UHFFFAOYSA-N
MW324.44 g/mol
LogP3.21
Rot. Bonds6

About ethyl 2-[(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)methylsulfanyl]acetate

ethyl 2-[(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)methylsulfanyl]acetate (PubChem CID 59351113) has the molecular formula C17H24O4S and a molecular weight of 324.44 g/mol. Its IUPAC name is ethyl 2-[(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)methylsulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)methylsulfanyl]acetate
PubChem CID59351113
Molecular FormulaC17H24O4S
Molecular Weight324.44 g/mol
Exact Mass324.14
IUPAC Nameethyl 2-[(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)methylsulfanyl]acetate
SMILESCCOC(=O)CSCC1(c2ccccc2)OCC(C)(C)CO1
InChIInChI=1S/C17H24O4S/c1-4-19-15(18)10-22-13-17(14-8-6-5-7-9-14)20-11-16(2,3)12-21-17/h5-9H,4,10-13H2,1-3H3
InChIKeyFCUIDKYRKDVTGK-UHFFFAOYSA-N
XLogP3.21
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)methylsulfanyl]acetate?
The IUPAC name of ethyl 2-[(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)methylsulfanyl]acetate (CID 59351113) is ethyl 2-[(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)methylsulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)methylsulfanyl]acetate?
The canonical SMILES for ethyl 2-[(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)methylsulfanyl]acetate is CCOC(=O)CSCC1(c2ccccc2)OCC(C)(C)CO1.
What is the InChIKey of ethyl 2-[(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)methylsulfanyl]acetate?
The InChIKey is FCUIDKYRKDVTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4S/c1-4-19-15(18)10-22-13-17(14-8-6-5-7-9-14)20-11-16(2,3)12-21-17/h5-9H,4,10-13H2,1-3H3.
What are the key properties of ethyl 2-[(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)methylsulfanyl]acetate?
ethyl 2-[(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)methylsulfanyl]acetate has a molecular weight of 324.44 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)methylsulfanyl]acetate is sourced from PubChem (CID 59351113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).