S-[4-(3-amino-5-chlorophenyl)-3,4-dihydroxybutyl] ethanethioate

C12H16ClNO3S — CID 171875579

IUPACS-[4-(3-amino-5-chlorophenyl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1cc(N)cc(Cl)c1
InChIInChI=1S/C12H16ClNO3S/c1-7(15)18-3-2-11(16)12(17)8-4-9(13)6-10(14)5-8/h4-6,11-12,16-17H,2-3,14H2,1H3
InChIKeyBREKWXTZKXGBKD-UHFFFAOYSA-N
MW289.78 g/mol
LogP1.99
Rot. Bonds5

About S-[4-(3-amino-5-chlorophenyl)-3,4-dihydroxybutyl] ethanethioate

S-[4-(3-amino-5-chlorophenyl)-3,4-dihydroxybutyl] ethanethioate (PubChem CID 171875579) has the molecular formula C12H16ClNO3S and a molecular weight of 289.78 g/mol. Its IUPAC name is S-[4-(3-amino-5-chlorophenyl)-3,4-dihydroxybutyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(3-amino-5-chlorophenyl)-3,4-dihydroxybutyl] ethanethioate
PubChem CID171875579
Molecular FormulaC12H16ClNO3S
Molecular Weight289.78 g/mol
Exact Mass289.05
IUPAC NameS-[4-(3-amino-5-chlorophenyl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1cc(N)cc(Cl)c1
InChIInChI=1S/C12H16ClNO3S/c1-7(15)18-3-2-11(16)12(17)8-4-9(13)6-10(14)5-8/h4-6,11-12,16-17H,2-3,14H2,1H3
InChIKeyBREKWXTZKXGBKD-UHFFFAOYSA-N
XLogP1.99
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.78
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-[4-(3-amino-5-chlorophenyl)-3,4-dihydroxybutyl] ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-[4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171875400
S-[4-(3,5-difluoro-4-hydroxyphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875845
S-[4-(4-amino-2,3-dichlorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875962
4-amino-1-(3-amino-5-chlorophenyl)butane-1,2-diol
CID 171880952
S-[3,4-dihydroxy-4-(3-hydroxy-5-methylphenyl)butyl] ethanethioate
CID 171875512
S-[4-(3-acetyl-4-aminophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876369
1-(3-amino-5-chlorophenyl)-4-sulfanylbutane-1,2-diol
CID 171873787
S-[4-(4-amino-6-chloro-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875521
S-[4-[4-(aminomethyl)phenyl]-3,4-dihydroxybutyl] ethanethioate
CID 171875609
S-[4-(5-amino-6-chloro-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875528
S-[3,4-dihydroxy-4-(3-propan-2-ylphenyl)butyl] ethanethioate
CID 171875723
S-[4-(2-amino-4-chloropyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171875687

Frequently Asked Questions

What is the IUPAC name of S-[4-(3-amino-5-chlorophenyl)-3,4-dihydroxybutyl] ethanethioate?
The IUPAC name of S-[4-(3-amino-5-chlorophenyl)-3,4-dihydroxybutyl] ethanethioate (CID 171875579) is S-[4-(3-amino-5-chlorophenyl)-3,4-dihydroxybutyl] ethanethioate.
What is the SMILES notation for S-[4-(3-amino-5-chlorophenyl)-3,4-dihydroxybutyl] ethanethioate?
The canonical SMILES for S-[4-(3-amino-5-chlorophenyl)-3,4-dihydroxybutyl] ethanethioate is CC(=O)SCCC(O)C(O)c1cc(N)cc(Cl)c1.
What is the InChIKey of S-[4-(3-amino-5-chlorophenyl)-3,4-dihydroxybutyl] ethanethioate?
The InChIKey is BREKWXTZKXGBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3S/c1-7(15)18-3-2-11(16)12(17)8-4-9(13)6-10(14)5-8/h4-6,11-12,16-17H,2-3,14H2,1H3.
What are the key properties of S-[4-(3-amino-5-chlorophenyl)-3,4-dihydroxybutyl] ethanethioate?
S-[4-(3-amino-5-chlorophenyl)-3,4-dihydroxybutyl] ethanethioate has a molecular weight of 289.78 g/mol, XLogP of 1.99, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(3-amino-5-chlorophenyl)-3,4-dihydroxybutyl] ethanethioate is sourced from PubChem (CID 171875579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).