ethyl 2-[4-(3-acetylsulfanyl-1,2-dihydroxypropyl)phenyl]acetate

C15H20O5S — CID 170822795

IUPACethyl 2-[4-(3-acetylsulfanyl-1,2-dihydroxypropyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(C(O)C(O)CSC(C)=O)cc1
InChIInChI=1S/C15H20O5S/c1-3-20-14(18)8-11-4-6-12(7-5-11)15(19)13(17)9-21-10(2)16/h4-7,13,15,17,19H,3,8-9H2,1-2H3
InChIKeyANGACNVSIWUKKR-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.47
Rot. Bonds7

About ethyl 2-[4-(3-acetylsulfanyl-1,2-dihydroxypropyl)phenyl]acetate

ethyl 2-[4-(3-acetylsulfanyl-1,2-dihydroxypropyl)phenyl]acetate (PubChem CID 170822795) has the molecular formula C15H20O5S and a molecular weight of 312.39 g/mol. Its IUPAC name is ethyl 2-[4-(3-acetylsulfanyl-1,2-dihydroxypropyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(3-acetylsulfanyl-1,2-dihydroxypropyl)phenyl]acetate
PubChem CID170822795
Molecular FormulaC15H20O5S
Molecular Weight312.39 g/mol
Exact Mass312.10
IUPAC Nameethyl 2-[4-(3-acetylsulfanyl-1,2-dihydroxypropyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(C(O)C(O)CSC(C)=O)cc1
InChIInChI=1S/C15H20O5S/c1-3-20-14(18)8-11-4-6-12(7-5-11)15(19)13(17)9-21-10(2)16/h4-7,13,15,17,19H,3,8-9H2,1-2H3
InChIKeyANGACNVSIWUKKR-UHFFFAOYSA-N
XLogP1.47
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-(3-amino-1,2-dihydroxypropyl)phenyl]acetate
CID 170828878
2-[4-(3-acetylsulfanyl-1,2-dihydroxypropyl)phenyl]acetic acid
CID 170822237
ethyl 2-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]acetate
CID 170820737
S-[3-(4-aminophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821430
S-[3-(4-ethoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821885
ethyl 2-[4-(3-acetamido-1,2-dihydroxypropyl)phenyl]acetate
CID 170830919
S-[2,3-dihydroxy-3-(4-iodophenyl)propyl] ethanethioate
CID 170823203
S-[3-[4-(4-aminophenoxy)phenyl]-2,3-dihydroxypropyl] ethanethioate
CID 170822954
S-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821482
S-[3-[4-(difluoromethoxy)phenyl]-2,3-dihydroxypropyl] ethanethioate
CID 170822292
S-[3-(4-amino-3-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821657
ethyl 2-[4-[(1R)-1-aminoethyl]phenyl]acetate;hydrochloride
CID 155291481

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(3-acetylsulfanyl-1,2-dihydroxypropyl)phenyl]acetate?
The IUPAC name of ethyl 2-[4-(3-acetylsulfanyl-1,2-dihydroxypropyl)phenyl]acetate (CID 170822795) is ethyl 2-[4-(3-acetylsulfanyl-1,2-dihydroxypropyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-(3-acetylsulfanyl-1,2-dihydroxypropyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[4-(3-acetylsulfanyl-1,2-dihydroxypropyl)phenyl]acetate is CCOC(=O)Cc1ccc(C(O)C(O)CSC(C)=O)cc1.
What is the InChIKey of ethyl 2-[4-(3-acetylsulfanyl-1,2-dihydroxypropyl)phenyl]acetate?
The InChIKey is ANGACNVSIWUKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5S/c1-3-20-14(18)8-11-4-6-12(7-5-11)15(19)13(17)9-21-10(2)16/h4-7,13,15,17,19H,3,8-9H2,1-2H3.
What are the key properties of ethyl 2-[4-(3-acetylsulfanyl-1,2-dihydroxypropyl)phenyl]acetate?
ethyl 2-[4-(3-acetylsulfanyl-1,2-dihydroxypropyl)phenyl]acetate has a molecular weight of 312.39 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(3-acetylsulfanyl-1,2-dihydroxypropyl)phenyl]acetate is sourced from PubChem (CID 170822795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).