S-[2,3-dihydroxy-3-(4-methoxy-2-methylphenyl)propyl] ethanethioate

C13H18O4S — CID 170821864

IUPACS-[2,3-dihydroxy-3-(4-methoxy-2-methylphenyl)propyl] ethanethioate
SMILESCOc1ccc(C(O)C(O)CSC(C)=O)c(C)c1
InChIInChI=1S/C13H18O4S/c1-8-6-10(17-3)4-5-11(8)13(16)12(15)7-18-9(2)14/h4-6,12-13,15-16H,7H2,1-3H3
InChIKeyCHQAVKHTQHQXQY-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.68
Rot. Bonds5

About S-[2,3-dihydroxy-3-(4-methoxy-2-methylphenyl)propyl] ethanethioate

S-[2,3-dihydroxy-3-(4-methoxy-2-methylphenyl)propyl] ethanethioate (PubChem CID 170821864) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is S-[2,3-dihydroxy-3-(4-methoxy-2-methylphenyl)propyl] ethanethioate.

Molecular Properties

Compound NameS-[2,3-dihydroxy-3-(4-methoxy-2-methylphenyl)propyl] ethanethioate
PubChem CID170821864
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC NameS-[2,3-dihydroxy-3-(4-methoxy-2-methylphenyl)propyl] ethanethioate
SMILESCOc1ccc(C(O)C(O)CSC(C)=O)c(C)c1
InChIInChI=1S/C13H18O4S/c1-8-6-10(17-3)4-5-11(8)13(16)12(15)7-18-9(2)14/h4-6,12-13,15-16H,7H2,1-3H3
InChIKeyCHQAVKHTQHQXQY-UHFFFAOYSA-N
XLogP1.68
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.68
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-[3-(2-carbamoyl-4-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822606
S-[3-(2-bromo-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823163
S-[3-(2-amino-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822050
S-[3-(5-bromo-2-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823001
2,3-dihydroxy-3-(4-methoxy-2-methylphenyl)propanoic acid
CID 170823897
4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-3-methoxybenzoic acid
CID 170822538
S-[2,3-dihydroxy-3-(4-methylnaphthalen-1-yl)propyl] ethanethioate
CID 170822662
S-[3-(4-ethoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821885
2,2-dichloro-1-(4-methoxy-2-methylphenyl)ethanol
CID 164892247
S-[3-(6-fluoro-4-methyl-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821649
S-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821482
2-(3-acetylsulfanyl-1,2-dihydroxypropyl)-5-aminobenzoic acid
CID 170822400

Frequently Asked Questions

What is the IUPAC name of S-[2,3-dihydroxy-3-(4-methoxy-2-methylphenyl)propyl] ethanethioate?
The IUPAC name of S-[2,3-dihydroxy-3-(4-methoxy-2-methylphenyl)propyl] ethanethioate (CID 170821864) is S-[2,3-dihydroxy-3-(4-methoxy-2-methylphenyl)propyl] ethanethioate.
What is the SMILES notation for S-[2,3-dihydroxy-3-(4-methoxy-2-methylphenyl)propyl] ethanethioate?
The canonical SMILES for S-[2,3-dihydroxy-3-(4-methoxy-2-methylphenyl)propyl] ethanethioate is COc1ccc(C(O)C(O)CSC(C)=O)c(C)c1.
What is the InChIKey of S-[2,3-dihydroxy-3-(4-methoxy-2-methylphenyl)propyl] ethanethioate?
The InChIKey is CHQAVKHTQHQXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-8-6-10(17-3)4-5-11(8)13(16)12(15)7-18-9(2)14/h4-6,12-13,15-16H,7H2,1-3H3.
What are the key properties of S-[2,3-dihydroxy-3-(4-methoxy-2-methylphenyl)propyl] ethanethioate?
S-[2,3-dihydroxy-3-(4-methoxy-2-methylphenyl)propyl] ethanethioate has a molecular weight of 270.35 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2,3-dihydroxy-3-(4-methoxy-2-methylphenyl)propyl] ethanethioate is sourced from PubChem (CID 170821864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).