S-[4-[4-(aminomethyl)phenyl]-3,4-dihydroxybutyl] ethanethioate

C13H19NO3S — CID 171875609

IUPACS-[4-[4-(aminomethyl)phenyl]-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1ccc(CN)cc1
InChIInChI=1S/C13H19NO3S/c1-9(15)18-7-6-12(16)13(17)11-4-2-10(8-14)3-5-11/h2-5,12-13,16-17H,6-8,14H2,1H3
InChIKeyHKBBHIBQFYXGGZ-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.21
Rot. Bonds6

About S-[4-[4-(aminomethyl)phenyl]-3,4-dihydroxybutyl] ethanethioate

S-[4-[4-(aminomethyl)phenyl]-3,4-dihydroxybutyl] ethanethioate (PubChem CID 171875609) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is S-[4-[4-(aminomethyl)phenyl]-3,4-dihydroxybutyl] ethanethioate.

Molecular Properties

Compound NameS-[4-[4-(aminomethyl)phenyl]-3,4-dihydroxybutyl] ethanethioate
PubChem CID171875609
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC NameS-[4-[4-(aminomethyl)phenyl]-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1ccc(CN)cc1
InChIInChI=1S/C13H19NO3S/c1-9(15)18-7-6-12(16)13(17)11-4-2-10(8-14)3-5-11/h2-5,12-13,16-17H,6-8,14H2,1H3
InChIKeyHKBBHIBQFYXGGZ-UHFFFAOYSA-N
XLogP1.21
TPSA83.55 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 ≤ 51.21
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-[4-(methoxymethyl)phenyl]butyl] ethanethioate
CID 171875809
S-[4-(4-hexylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876731
S-[4-(4-carbamimidoylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875855
S-[3,4-dihydroxy-4-(3-propan-2-ylphenyl)butyl] ethanethioate
CID 171875723
S-[4-(3-acetyl-4-aminophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876369
S-[4-[4-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutyl] ethanethioate
CID 171876584
S-[4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171875400
S-[4-(2,6-dihydroxyphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875474
S-[4-(3,4-dimethoxyphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876182
S-[4-(3-amino-5-chlorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875579
S-[4-(3-ethylsulfanylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875713
S-[3,4-dihydroxy-4-[3-(methylamino)phenyl]butyl] ethanethioate
CID 171875623

Frequently Asked Questions

What is the IUPAC name of S-[4-[4-(aminomethyl)phenyl]-3,4-dihydroxybutyl] ethanethioate?
The IUPAC name of S-[4-[4-(aminomethyl)phenyl]-3,4-dihydroxybutyl] ethanethioate (CID 171875609) is S-[4-[4-(aminomethyl)phenyl]-3,4-dihydroxybutyl] ethanethioate.
What is the SMILES notation for S-[4-[4-(aminomethyl)phenyl]-3,4-dihydroxybutyl] ethanethioate?
The canonical SMILES for S-[4-[4-(aminomethyl)phenyl]-3,4-dihydroxybutyl] ethanethioate is CC(=O)SCCC(O)C(O)c1ccc(CN)cc1.
What is the InChIKey of S-[4-[4-(aminomethyl)phenyl]-3,4-dihydroxybutyl] ethanethioate?
The InChIKey is HKBBHIBQFYXGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-9(15)18-7-6-12(16)13(17)11-4-2-10(8-14)3-5-11/h2-5,12-13,16-17H,6-8,14H2,1H3.
What are the key properties of S-[4-[4-(aminomethyl)phenyl]-3,4-dihydroxybutyl] ethanethioate?
S-[4-[4-(aminomethyl)phenyl]-3,4-dihydroxybutyl] ethanethioate has a molecular weight of 269.37 g/mol, XLogP of 1.21, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[4-(aminomethyl)phenyl]-3,4-dihydroxybutyl] ethanethioate is sourced from PubChem (CID 171875609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).