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

C17H24O4S — CID 174540257

IUPAC2-[(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)methylsulfanyl]ethyl acetate
SMILESCC(=O)OCCSCC1(c2ccccc2)OCC(C)(C)CO1
InChIInChI=1S/C17H24O4S/c1-14(18)19-9-10-22-13-17(15-7-5-4-6-8-15)20-11-16(2,3)12-21-17/h4-8H,9-13H2,1-3H3
InChIKeyUSNBCALYJBXKOA-UHFFFAOYSA-N
MW324.44 g/mol
LogP3.21
Rot. Bonds6

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

2-[(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)methylsulfanyl]ethyl acetate (PubChem CID 174540257) has the molecular formula C17H24O4S and a molecular weight of 324.44 g/mol. Its IUPAC name is 2-[(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)methylsulfanyl]ethyl acetate.

Molecular Properties

Compound Name2-[(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)methylsulfanyl]ethyl acetate
PubChem CID174540257
Molecular FormulaC17H24O4S
Molecular Weight324.44 g/mol
Exact Mass324.14
IUPAC Name2-[(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)methylsulfanyl]ethyl acetate
SMILESCC(=O)OCCSCC1(c2ccccc2)OCC(C)(C)CO1
InChIInChI=1S/C17H24O4S/c1-14(18)19-9-10-22-13-17(15-7-5-4-6-8-15)20-11-16(2,3)12-21-17/h4-8H,9-13H2,1-3H3
InChIKeyUSNBCALYJBXKOA-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)methylsulfanyl]ethyl acetate?
The IUPAC name of 2-[(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)methylsulfanyl]ethyl acetate (CID 174540257) is 2-[(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)methylsulfanyl]ethyl acetate.
What is the SMILES notation for 2-[(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)methylsulfanyl]ethyl acetate?
The canonical SMILES for 2-[(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)methylsulfanyl]ethyl acetate is CC(=O)OCCSCC1(c2ccccc2)OCC(C)(C)CO1.
What is the InChIKey of 2-[(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)methylsulfanyl]ethyl acetate?
The InChIKey is USNBCALYJBXKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4S/c1-14(18)19-9-10-22-13-17(15-7-5-4-6-8-15)20-11-16(2,3)12-21-17/h4-8H,9-13H2,1-3H3.
What are the key properties of 2-[(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)methylsulfanyl]ethyl acetate?
2-[(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)methylsulfanyl]ethyl 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 2-[(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)methylsulfanyl]ethyl acetate is sourced from PubChem (CID 174540257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).