S-[3,4-dihydroxy-4-[3-(methylamino)phenyl]butyl] ethanethioate

C13H19NO3S — CID 171875623

IUPACS-[3,4-dihydroxy-4-[3-(methylamino)phenyl]butyl] ethanethioate
SMILESCNc1cccc(C(O)C(O)CCSC(C)=O)c1
InChIInChI=1S/C13H19NO3S/c1-9(15)18-7-6-12(16)13(17)10-4-3-5-11(8-10)14-2/h3-5,8,12-14,16-17H,6-7H2,1-2H3
InChIKeyIYRKKBSQHAEYIC-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.79
Rot. Bonds6

About S-[3,4-dihydroxy-4-[3-(methylamino)phenyl]butyl] ethanethioate

S-[3,4-dihydroxy-4-[3-(methylamino)phenyl]butyl] ethanethioate (PubChem CID 171875623) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is S-[3,4-dihydroxy-4-[3-(methylamino)phenyl]butyl] ethanethioate.

Molecular Properties

Compound NameS-[3,4-dihydroxy-4-[3-(methylamino)phenyl]butyl] ethanethioate
PubChem CID171875623
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC NameS-[3,4-dihydroxy-4-[3-(methylamino)phenyl]butyl] ethanethioate
SMILESCNc1cccc(C(O)C(O)CCSC(C)=O)c1
InChIInChI=1S/C13H19NO3S/c1-9(15)18-7-6-12(16)13(17)10-4-3-5-11(8-10)14-2/h3-5,8,12-14,16-17H,6-7H2,1-2H3
InChIKeyIYRKKBSQHAEYIC-UHFFFAOYSA-N
XLogP1.79
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[3,4-dihydroxy-4-(3-propan-2-ylphenyl)butyl] ethanethioate
CID 171875723
S-[4-(3-ethylsulfanylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875713
3-(methylamino)-1-[3-(methylamino)phenyl]propane-1,2-diol
CID 171857694
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-(4-amino-3-benzoylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876925
N-[3-(4-chloro-1,2-dihydroxybutyl)phenyl]acetamide
CID 171894292
S-[4-(3-acetyl-4-aminophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876369
S-[4-(3-fluoro-4-hydrazinylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875848

Frequently Asked Questions

What is the IUPAC name of S-[3,4-dihydroxy-4-[3-(methylamino)phenyl]butyl] ethanethioate?
The IUPAC name of S-[3,4-dihydroxy-4-[3-(methylamino)phenyl]butyl] ethanethioate (CID 171875623) is S-[3,4-dihydroxy-4-[3-(methylamino)phenyl]butyl] ethanethioate.
What is the SMILES notation for S-[3,4-dihydroxy-4-[3-(methylamino)phenyl]butyl] ethanethioate?
The canonical SMILES for S-[3,4-dihydroxy-4-[3-(methylamino)phenyl]butyl] ethanethioate is CNc1cccc(C(O)C(O)CCSC(C)=O)c1.
What is the InChIKey of S-[3,4-dihydroxy-4-[3-(methylamino)phenyl]butyl] ethanethioate?
The InChIKey is IYRKKBSQHAEYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-9(15)18-7-6-12(16)13(17)10-4-3-5-11(8-10)14-2/h3-5,8,12-14,16-17H,6-7H2,1-2H3.
What are the key properties of S-[3,4-dihydroxy-4-[3-(methylamino)phenyl]butyl] ethanethioate?
S-[3,4-dihydroxy-4-[3-(methylamino)phenyl]butyl] ethanethioate has a molecular weight of 269.37 g/mol, XLogP of 1.79, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3,4-dihydroxy-4-[3-(methylamino)phenyl]butyl] ethanethioate is sourced from PubChem (CID 171875623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).