S-[3,4-dihydroxy-4-(3-propan-2-ylphenyl)butyl] ethanethioate

C15H22O3S — CID 171875723

IUPACS-[3,4-dihydroxy-4-(3-propan-2-ylphenyl)butyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1cccc(C(C)C)c1
InChIInChI=1S/C15H22O3S/c1-10(2)12-5-4-6-13(9-12)15(18)14(17)7-8-19-11(3)16/h4-6,9-10,14-15,17-18H,7-8H2,1-3H3
InChIKeyCHQXLFPHBSRVOO-UHFFFAOYSA-N
MW282.41 g/mol
LogP2.87
Rot. Bonds6

About S-[3,4-dihydroxy-4-(3-propan-2-ylphenyl)butyl] ethanethioate

S-[3,4-dihydroxy-4-(3-propan-2-ylphenyl)butyl] ethanethioate (PubChem CID 171875723) has the molecular formula C15H22O3S and a molecular weight of 282.41 g/mol. Its IUPAC name is S-[3,4-dihydroxy-4-(3-propan-2-ylphenyl)butyl] ethanethioate.

Molecular Properties

Compound NameS-[3,4-dihydroxy-4-(3-propan-2-ylphenyl)butyl] ethanethioate
PubChem CID171875723
Molecular FormulaC15H22O3S
Molecular Weight282.41 g/mol
Exact Mass282.13
IUPAC NameS-[3,4-dihydroxy-4-(3-propan-2-ylphenyl)butyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1cccc(C(C)C)c1
InChIInChI=1S/C15H22O3S/c1-10(2)12-5-4-6-13(9-12)15(18)14(17)7-8-19-11(3)16/h4-6,9-10,14-15,17-18H,7-8H2,1-3H3
InChIKeyCHQXLFPHBSRVOO-UHFFFAOYSA-N
XLogP2.87
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.87
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-[4-(3-ethylsulfanylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875713
S-[3,4-dihydroxy-4-[3-(methylamino)phenyl]butyl] ethanethioate
CID 171875623
S-(3,4-dihydroxy-4-pyridin-3-ylbutyl) ethanethioate
CID 171875294
S-[4-(2,6-dihydroxyphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875474
S-[4-(9,10-dioxophenanthren-3-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171876930
S-[4-[4-(aminomethyl)phenyl]-3,4-dihydroxybutyl] ethanethioate
CID 171875609
S-[4-(3,4-dimethoxyphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876182
S-[4-(3-acetyl-4-aminophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876369
S-[3,4-dihydroxy-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butyl] ethanethioate
CID 171876094
S-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171876075
S-[4-(3,5-difluoro-4-hydroxyphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875845
S-[4-(4-amino-3-benzoylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876925

Frequently Asked Questions

What is the IUPAC name of S-[3,4-dihydroxy-4-(3-propan-2-ylphenyl)butyl] ethanethioate?
The IUPAC name of S-[3,4-dihydroxy-4-(3-propan-2-ylphenyl)butyl] ethanethioate (CID 171875723) is S-[3,4-dihydroxy-4-(3-propan-2-ylphenyl)butyl] ethanethioate.
What is the SMILES notation for S-[3,4-dihydroxy-4-(3-propan-2-ylphenyl)butyl] ethanethioate?
The canonical SMILES for S-[3,4-dihydroxy-4-(3-propan-2-ylphenyl)butyl] ethanethioate is CC(=O)SCCC(O)C(O)c1cccc(C(C)C)c1.
What is the InChIKey of S-[3,4-dihydroxy-4-(3-propan-2-ylphenyl)butyl] ethanethioate?
The InChIKey is CHQXLFPHBSRVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3S/c1-10(2)12-5-4-6-13(9-12)15(18)14(17)7-8-19-11(3)16/h4-6,9-10,14-15,17-18H,7-8H2,1-3H3.
What are the key properties of S-[3,4-dihydroxy-4-(3-propan-2-ylphenyl)butyl] ethanethioate?
S-[3,4-dihydroxy-4-(3-propan-2-ylphenyl)butyl] ethanethioate has a molecular weight of 282.41 g/mol, XLogP of 2.87, 6 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-(3-propan-2-ylphenyl)butyl] ethanethioate is sourced from PubChem (CID 171875723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).