S-[3-(4-ethoxyphenyl)-2,3-dihydroxypropyl] ethanethioate

C13H18O4S — CID 170821885

IUPACS-[3-(4-ethoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
SMILESCCOc1ccc(C(O)C(O)CSC(C)=O)cc1
InChIInChI=1S/C13H18O4S/c1-3-17-11-6-4-10(5-7-11)13(16)12(15)8-18-9(2)14/h4-7,12-13,15-16H,3,8H2,1-2H3
InChIKeyPODPUECFADIXRP-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.76
Rot. Bonds6

About S-[3-(4-ethoxyphenyl)-2,3-dihydroxypropyl] ethanethioate

S-[3-(4-ethoxyphenyl)-2,3-dihydroxypropyl] ethanethioate (PubChem CID 170821885) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is S-[3-(4-ethoxyphenyl)-2,3-dihydroxypropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(4-ethoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
PubChem CID170821885
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC NameS-[3-(4-ethoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
SMILESCCOc1ccc(C(O)C(O)CSC(C)=O)cc1
InChIInChI=1S/C13H18O4S/c1-3-17-11-6-4-10(5-7-11)13(16)12(15)8-18-9(2)14/h4-7,12-13,15-16H,3,8H2,1-2H3
InChIKeyPODPUECFADIXRP-UHFFFAOYSA-N
XLogP1.76
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[2,3-dihydroxy-3-[4-(2-methylpropoxy)phenyl]propyl] ethanethioate
CID 170823192
S-[3-[4-(4-aminophenoxy)phenyl]-2,3-dihydroxypropyl] ethanethioate
CID 170822954
S-[3-[4-(difluoromethoxy)phenyl]-2,3-dihydroxypropyl] ethanethioate
CID 170822292
S-[3-(4-aminophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821430
S-[2,3-dihydroxy-3-(4-iodophenyl)propyl] ethanethioate
CID 170823203
ethyl 2-[4-(3-acetylsulfanyl-1,2-dihydroxypropyl)phenyl]acetate
CID 170822795
S-[3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823177
2-[4-(3-acetylsulfanyl-1,2-dihydroxypropyl)phenyl]acetic acid
CID 170822237
S-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821482
1-(4-ethoxyphenyl)-2,2-difluoroethanol
CID 80604264
S-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821454
S-[2,3-dihydroxy-3-(4-methoxy-2-methylphenyl)propyl] ethanethioate
CID 170821864

Frequently Asked Questions

What is the IUPAC name of S-[3-(4-ethoxyphenyl)-2,3-dihydroxypropyl] ethanethioate?
The IUPAC name of S-[3-(4-ethoxyphenyl)-2,3-dihydroxypropyl] ethanethioate (CID 170821885) is S-[3-(4-ethoxyphenyl)-2,3-dihydroxypropyl] ethanethioate.
What is the SMILES notation for S-[3-(4-ethoxyphenyl)-2,3-dihydroxypropyl] ethanethioate?
The canonical SMILES for S-[3-(4-ethoxyphenyl)-2,3-dihydroxypropyl] ethanethioate is CCOc1ccc(C(O)C(O)CSC(C)=O)cc1.
What is the InChIKey of S-[3-(4-ethoxyphenyl)-2,3-dihydroxypropyl] ethanethioate?
The InChIKey is PODPUECFADIXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-3-17-11-6-4-10(5-7-11)13(16)12(15)8-18-9(2)14/h4-7,12-13,15-16H,3,8H2,1-2H3.
What are the key properties of S-[3-(4-ethoxyphenyl)-2,3-dihydroxypropyl] ethanethioate?
S-[3-(4-ethoxyphenyl)-2,3-dihydroxypropyl] ethanethioate has a molecular weight of 270.35 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(4-ethoxyphenyl)-2,3-dihydroxypropyl] ethanethioate is sourced from PubChem (CID 170821885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).