methyl 2-[2-(4-acetylsulfanyl-1,2-dihydroxybutyl)phenyl]acetate

C15H20O5S — CID 171876456

IUPACmethyl 2-[2-(4-acetylsulfanyl-1,2-dihydroxybutyl)phenyl]acetate
SMILESCOC(=O)Cc1ccccc1C(O)C(O)CCSC(C)=O
InChIInChI=1S/C15H20O5S/c1-10(16)21-8-7-13(17)15(19)12-6-4-3-5-11(12)9-14(18)20-2/h3-6,13,15,17,19H,7-9H2,1-2H3
InChIKeyAMNBXPONGFEDOJ-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.47
Rot. Bonds7

About methyl 2-[2-(4-acetylsulfanyl-1,2-dihydroxybutyl)phenyl]acetate

methyl 2-[2-(4-acetylsulfanyl-1,2-dihydroxybutyl)phenyl]acetate (PubChem CID 171876456) has the molecular formula C15H20O5S and a molecular weight of 312.39 g/mol. Its IUPAC name is methyl 2-[2-(4-acetylsulfanyl-1,2-dihydroxybutyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(4-acetylsulfanyl-1,2-dihydroxybutyl)phenyl]acetate
PubChem CID171876456
Molecular FormulaC15H20O5S
Molecular Weight312.39 g/mol
Exact Mass312.10
IUPAC Namemethyl 2-[2-(4-acetylsulfanyl-1,2-dihydroxybutyl)phenyl]acetate
SMILESCOC(=O)Cc1ccccc1C(O)C(O)CCSC(C)=O
InChIInChI=1S/C15H20O5S/c1-10(16)21-8-7-13(17)15(19)12-6-4-3-5-11(12)9-14(18)20-2/h3-6,13,15,17,19H,7-9H2,1-2H3
InChIKeyAMNBXPONGFEDOJ-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

methyl 2-[2-(1,2,4-trihydroxybutyl)phenyl]acetate
CID 171872872
S-[3,4-dihydroxy-4-(2-methoxyphenyl)butyl] ethanethioate
CID 171875507
S-[4-(2-acetamidophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876371
methyl 2,3-dihydroxy-3-[2-(2-methoxy-2-oxoethyl)phenyl]propanoate
CID 171864626
methyl 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-5-aminobenzoate
CID 171876567
S-[3-(2-ethylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821488
S-[4-(3-acetyl-2-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876210
2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-6-fluorobenzoic acid
CID 171876160
methyl 3-(4-acetylsulfanyl-1,2-dihydroxybutyl)-4-aminobenzoate
CID 171876560
methyl 4-(4-acetylsulfanyl-1,2-dihydroxybutyl)-3-bromobenzoate
CID 171877032
S-[4-(2,6-dihydroxyphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875474
S-[3,4-dihydroxy-4-[5-hydroxy-2-(trifluoromethoxy)phenyl]butyl] ethanethioate
CID 171876737

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-acetylsulfanyl-1,2-dihydroxybutyl)phenyl]acetate?
The IUPAC name of methyl 2-[2-(4-acetylsulfanyl-1,2-dihydroxybutyl)phenyl]acetate (CID 171876456) is methyl 2-[2-(4-acetylsulfanyl-1,2-dihydroxybutyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[2-(4-acetylsulfanyl-1,2-dihydroxybutyl)phenyl]acetate?
The canonical SMILES for methyl 2-[2-(4-acetylsulfanyl-1,2-dihydroxybutyl)phenyl]acetate is COC(=O)Cc1ccccc1C(O)C(O)CCSC(C)=O.
What is the InChIKey of methyl 2-[2-(4-acetylsulfanyl-1,2-dihydroxybutyl)phenyl]acetate?
The InChIKey is AMNBXPONGFEDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5S/c1-10(16)21-8-7-13(17)15(19)12-6-4-3-5-11(12)9-14(18)20-2/h3-6,13,15,17,19H,7-9H2,1-2H3.
What are the key properties of methyl 2-[2-(4-acetylsulfanyl-1,2-dihydroxybutyl)phenyl]acetate?
methyl 2-[2-(4-acetylsulfanyl-1,2-dihydroxybutyl)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 methyl 2-[2-(4-acetylsulfanyl-1,2-dihydroxybutyl)phenyl]acetate is sourced from PubChem (CID 171876456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).