S-[2-[4-(ethoxymethoxy)phenyl]-2-oxoethyl] ethanethioate

C13H16O4S — CID 167527717

IUPACS-[2-[4-(ethoxymethoxy)phenyl]-2-oxoethyl] ethanethioate
SMILESCCOCOc1ccc(C(=O)CSC(C)=O)cc1
InChIInChI=1S/C13H16O4S/c1-3-16-9-17-12-6-4-11(5-7-12)13(15)8-18-10(2)14/h4-7H,3,8-9H2,1-2H3
InChIKeyCCWKQNHSKGGPRS-UHFFFAOYSA-N
MW268.33 g/mol
LogP2.52
Rot. Bonds7

About S-[2-[4-(ethoxymethoxy)phenyl]-2-oxoethyl] ethanethioate

S-[2-[4-(ethoxymethoxy)phenyl]-2-oxoethyl] ethanethioate (PubChem CID 167527717) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is S-[2-[4-(ethoxymethoxy)phenyl]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[4-(ethoxymethoxy)phenyl]-2-oxoethyl] ethanethioate
PubChem CID167527717
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC NameS-[2-[4-(ethoxymethoxy)phenyl]-2-oxoethyl] ethanethioate
SMILESCCOCOc1ccc(C(=O)CSC(C)=O)cc1
InChIInChI=1S/C13H16O4S/c1-3-16-9-17-12-6-4-11(5-7-12)13(15)8-18-10(2)14/h4-7H,3,8-9H2,1-2H3
InChIKeyCCWKQNHSKGGPRS-UHFFFAOYSA-N
XLogP2.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[2-(4-fluorophenyl)-2-oxoethyl] ethanethioate
CID 10584638
1-[4-(ethoxymethoxy)phenyl]propan-2-one
CID 115495404
1-(4-ethoxyphenyl)-2-(2-methylpropylsulfanyl)ethanone
CID 43412755
4-ethoxy-1-(4-ethoxyphenyl)butan-1-one
CID 105093941
3-ethoxy-1-(4-propoxyphenyl)propan-1-one
CID 105096969
1-[4-(difluoromethoxy)phenyl]-2-(4-ethoxyphenyl)sulfanylethanone
CID 55463619
1,8-bis(4-ethoxyphenyl)octane-1,8-dione
CID 3098381
1-[4-[2-[(4-acetylphenoxy)methoxy]ethoxy]phenyl]ethanone
CID 20752101
2-tert-butylsulfanyl-1-(4-propoxyphenyl)ethanone
CID 65133875
3-[4-(ethoxymethoxy)phenyl]prop-2-yn-1-ol
CID 65369709
1-(4-ethoxyphenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 18428766
3-[4-(ethoxymethoxy)benzoyl]oxy-2,2-difluoropropanoate
CID 156684668

Frequently Asked Questions

What is the IUPAC name of S-[2-[4-(ethoxymethoxy)phenyl]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[4-(ethoxymethoxy)phenyl]-2-oxoethyl] ethanethioate (CID 167527717) is S-[2-[4-(ethoxymethoxy)phenyl]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[4-(ethoxymethoxy)phenyl]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[4-(ethoxymethoxy)phenyl]-2-oxoethyl] ethanethioate is CCOCOc1ccc(C(=O)CSC(C)=O)cc1.
What is the InChIKey of S-[2-[4-(ethoxymethoxy)phenyl]-2-oxoethyl] ethanethioate?
The InChIKey is CCWKQNHSKGGPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c1-3-16-9-17-12-6-4-11(5-7-12)13(15)8-18-10(2)14/h4-7H,3,8-9H2,1-2H3.
What are the key properties of S-[2-[4-(ethoxymethoxy)phenyl]-2-oxoethyl] ethanethioate?
S-[2-[4-(ethoxymethoxy)phenyl]-2-oxoethyl] ethanethioate has a molecular weight of 268.33 g/mol, XLogP of 2.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[4-(ethoxymethoxy)phenyl]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 167527717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).