S-[4-[4-amino-3-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate

C13H17NO2S — CID 170480198

IUPACS-[4-[4-amino-3-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1ccc(N)c(CO)c1
InChIInChI=1S/C13H17NO2S/c1-10(16)17-7-3-2-4-11-5-6-13(14)12(8-11)9-15/h2,4-6,8,15H,3,7,9,14H2,1H3
InChIKeyJCXYXSDQKIUYFH-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.44
Rot. Bonds5

About S-[4-[4-amino-3-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate

S-[4-[4-amino-3-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate (PubChem CID 170480198) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is S-[4-[4-amino-3-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[4-[4-amino-3-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate
PubChem CID170480198
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC NameS-[4-[4-amino-3-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1ccc(N)c(CO)c1
InChIInChI=1S/C13H17NO2S/c1-10(16)17-7-3-2-4-11-5-6-13(14)12(8-11)9-15/h2,4-6,8,15H,3,7,9,14H2,1H3
InChIKeyJCXYXSDQKIUYFH-UHFFFAOYSA-N
XLogP2.44
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[4-[4-amino-3-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate?
The IUPAC name of S-[4-[4-amino-3-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate (CID 170480198) is S-[4-[4-amino-3-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate.
What is the SMILES notation for S-[4-[4-amino-3-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate?
The canonical SMILES for S-[4-[4-amino-3-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate is CC(=O)SCCC=Cc1ccc(N)c(CO)c1.
What is the InChIKey of S-[4-[4-amino-3-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate?
The InChIKey is JCXYXSDQKIUYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-10(16)17-7-3-2-4-11-5-6-13(14)12(8-11)9-15/h2,4-6,8,15H,3,7,9,14H2,1H3.
What are the key properties of S-[4-[4-amino-3-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate?
S-[4-[4-amino-3-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate has a molecular weight of 251.35 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[4-amino-3-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate is sourced from PubChem (CID 170480198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).