S-[3,4-dihydroxy-4-(2,4,6-trimethylphenyl)butyl] ethanethioate

C15H22O3S — CID 171875724

IUPACS-[3,4-dihydroxy-4-(2,4,6-trimethylphenyl)butyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1c(C)cc(C)cc1C
InChIInChI=1S/C15H22O3S/c1-9-7-10(2)14(11(3)8-9)15(18)13(17)5-6-19-12(4)16/h7-8,13,15,17-18H,5-6H2,1-4H3
InChIKeySHNDNXCGXVWEIA-UHFFFAOYSA-N
MW282.40 g/mol
LogP2.68
Rot. Bonds5

About S-[3,4-dihydroxy-4-(2,4,6-trimethylphenyl)butyl] ethanethioate

S-[3,4-dihydroxy-4-(2,4,6-trimethylphenyl)butyl] ethanethioate (PubChem CID 171875724) has the molecular formula C15H22O3S and a molecular weight of 282.40 g/mol. Its IUPAC name is S-[3,4-dihydroxy-4-(2,4,6-trimethylphenyl)butyl] ethanethioate.

Molecular Properties

Compound NameS-[3,4-dihydroxy-4-(2,4,6-trimethylphenyl)butyl] ethanethioate
PubChem CID171875724
Molecular FormulaC15H22O3S
Molecular Weight282.40 g/mol
Exact Mass282.13
IUPAC NameS-[3,4-dihydroxy-4-(2,4,6-trimethylphenyl)butyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1c(C)cc(C)cc1C
InChIInChI=1S/C15H22O3S/c1-9-7-10(2)14(11(3)8-9)15(18)13(17)5-6-19-12(4)16/h7-8,13,15,17-18H,5-6H2,1-4H3
InChIKeySHNDNXCGXVWEIA-UHFFFAOYSA-N
XLogP2.68
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.40
LogP ≤ 52.68
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-[3,4-dihydroxy-4-(3-hydroxy-5-methylphenyl)butyl] ethanethioate
CID 171875512
S-[3,4-dihydroxy-4-(2,3,5,6-tetrafluorophenyl)butyl] ethanethioate
CID 171876139
S-[4-(2,6-dihydroxyphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875474
S-[4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171877001
S-[4-(2-bromo-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876954
S-[4-(2-fluoro-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875420
S-[3-(4-chloro-2,6-dimethylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821765
S-[3,4-dihydroxy-4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]butyl] ethanethioate
CID 171876774
S-[4-(3-amino-5-methyl-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875558
S-[4-(2-amino-5-methyl-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875544
S-[3,4-dihydroxy-4-[2-methyl-4-(trifluoromethyl)phenyl]butyl] ethanethioate
CID 171876396
S-[4-(5-fluoro-3-methyl-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875594

Frequently Asked Questions

What is the IUPAC name of S-[3,4-dihydroxy-4-(2,4,6-trimethylphenyl)butyl] ethanethioate?
The IUPAC name of S-[3,4-dihydroxy-4-(2,4,6-trimethylphenyl)butyl] ethanethioate (CID 171875724) is S-[3,4-dihydroxy-4-(2,4,6-trimethylphenyl)butyl] ethanethioate.
What is the SMILES notation for S-[3,4-dihydroxy-4-(2,4,6-trimethylphenyl)butyl] ethanethioate?
The canonical SMILES for S-[3,4-dihydroxy-4-(2,4,6-trimethylphenyl)butyl] ethanethioate is CC(=O)SCCC(O)C(O)c1c(C)cc(C)cc1C.
What is the InChIKey of S-[3,4-dihydroxy-4-(2,4,6-trimethylphenyl)butyl] ethanethioate?
The InChIKey is SHNDNXCGXVWEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3S/c1-9-7-10(2)14(11(3)8-9)15(18)13(17)5-6-19-12(4)16/h7-8,13,15,17-18H,5-6H2,1-4H3.
What are the key properties of S-[3,4-dihydroxy-4-(2,4,6-trimethylphenyl)butyl] ethanethioate?
S-[3,4-dihydroxy-4-(2,4,6-trimethylphenyl)butyl] ethanethioate has a molecular weight of 282.40 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3,4-dihydroxy-4-(2,4,6-trimethylphenyl)butyl] ethanethioate is sourced from PubChem (CID 171875724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).