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

C17H24O4S — CID 174540258

IUPAC1-[(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)methylsulfanyl]ethyl acetate
SMILESCC(=O)OC(C)SCC1(c2ccccc2)OCC(C)(C)CO1
InChIInChI=1S/C17H24O4S/c1-13(18)21-14(2)22-12-17(15-8-6-5-7-9-15)19-10-16(3,4)11-20-17/h5-9,14H,10-12H2,1-4H3
InChIKeyHMHRQMQNBCJOMQ-UHFFFAOYSA-N
MW324.44 g/mol
LogP3.55
Rot. Bonds5

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

1-[(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)methylsulfanyl]ethyl acetate (PubChem CID 174540258) has the molecular formula C17H24O4S and a molecular weight of 324.44 g/mol. Its IUPAC name is 1-[(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)methylsulfanyl]ethyl acetate.

Molecular Properties

Compound Name1-[(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)methylsulfanyl]ethyl acetate
PubChem CID174540258
Molecular FormulaC17H24O4S
Molecular Weight324.44 g/mol
Exact Mass324.14
IUPAC Name1-[(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)methylsulfanyl]ethyl acetate
SMILESCC(=O)OC(C)SCC1(c2ccccc2)OCC(C)(C)CO1
InChIInChI=1S/C17H24O4S/c1-13(18)21-14(2)22-12-17(15-8-6-5-7-9-15)19-10-16(3,4)11-20-17/h5-9,14H,10-12H2,1-4H3
InChIKeyHMHRQMQNBCJOMQ-UHFFFAOYSA-N
XLogP3.55
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)methylsulfanyl]ethyl acetate?
The IUPAC name of 1-[(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)methylsulfanyl]ethyl acetate (CID 174540258) is 1-[(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)methylsulfanyl]ethyl acetate.
What is the SMILES notation for 1-[(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)methylsulfanyl]ethyl acetate?
The canonical SMILES for 1-[(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)methylsulfanyl]ethyl acetate is CC(=O)OC(C)SCC1(c2ccccc2)OCC(C)(C)CO1.
What is the InChIKey of 1-[(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)methylsulfanyl]ethyl acetate?
The InChIKey is HMHRQMQNBCJOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4S/c1-13(18)21-14(2)22-12-17(15-8-6-5-7-9-15)19-10-16(3,4)11-20-17/h5-9,14H,10-12H2,1-4H3.
What are the key properties of 1-[(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)methylsulfanyl]ethyl acetate?
1-[(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)methylsulfanyl]ethyl acetate has a molecular weight of 324.44 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)methylsulfanyl]ethyl acetate is sourced from PubChem (CID 174540258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).