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

C13H18O3S — CID 170821482

IUPACS-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1ccc(C)c(C)c1
InChIInChI=1S/C13H18O3S/c1-8-4-5-11(6-9(8)2)13(16)12(15)7-17-10(3)14/h4-6,12-13,15-16H,7H2,1-3H3
InChIKeyLPMUDQYOAHOYSJ-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.98
Rot. Bonds4

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

S-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl] ethanethioate (PubChem CID 170821482) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is S-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl] ethanethioate
PubChem CID170821482
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC NameS-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1ccc(C)c(C)c1
InChIInChI=1S/C13H18O3S/c1-8-4-5-11(6-9(8)2)13(16)12(15)7-17-10(3)14/h4-6,12-13,15-16H,7H2,1-3H3
InChIKeyLPMUDQYOAHOYSJ-UHFFFAOYSA-N
XLogP1.98
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821477
S-[3-(4-amino-3-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821657
S-[2,3-dihydroxy-3-(4-iodophenyl)propyl] ethanethioate
CID 170823203
S-[3-(4-aminophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821430
S-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821454
S-[3-(5-bromo-2-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823001
S-[3-(2H-benzotriazol-5-yl)-2,3-dihydroxypropyl] ethanethioate
CID 170822119
4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 170822207
S-[3-[4-fluoro-3-(hydroxymethyl)phenyl]-2,3-dihydroxypropyl] ethanethioate
CID 170821836
5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 170822194
S-[3-(3-formyl-4-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822217
S-[2,3-dihydroxy-3-(3-methylsulfanylphenyl)propyl] ethanethioate
CID 170821473

Frequently Asked Questions

What is the IUPAC name of S-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl] ethanethioate?
The IUPAC name of S-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl] ethanethioate (CID 170821482) is S-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl] ethanethioate.
What is the SMILES notation for S-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl] ethanethioate?
The canonical SMILES for S-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl] ethanethioate is CC(=O)SCC(O)C(O)c1ccc(C)c(C)c1.
What is the InChIKey of S-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl] ethanethioate?
The InChIKey is LPMUDQYOAHOYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-8-4-5-11(6-9(8)2)13(16)12(15)7-17-10(3)14/h4-6,12-13,15-16H,7H2,1-3H3.
What are the key properties of S-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl] ethanethioate?
S-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl] ethanethioate has a molecular weight of 254.35 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl] ethanethioate is sourced from PubChem (CID 170821482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).