S-[4-(4-amino-2,3-dichlorophenyl)-3,4-dihydroxybutyl] ethanethioate

C12H15Cl2NO3S — CID 171875962

IUPACS-[4-(4-amino-2,3-dichlorophenyl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1ccc(N)c(Cl)c1Cl
InChIInChI=1S/C12H15Cl2NO3S/c1-6(16)19-5-4-9(17)12(18)7-2-3-8(15)11(14)10(7)13/h2-3,9,12,17-18H,4-5,15H2,1H3
InChIKeyQPCVAYLTQWRREE-UHFFFAOYSA-N
MW324.23 g/mol
LogP2.64
Rot. Bonds5

About S-[4-(4-amino-2,3-dichlorophenyl)-3,4-dihydroxybutyl] ethanethioate

S-[4-(4-amino-2,3-dichlorophenyl)-3,4-dihydroxybutyl] ethanethioate (PubChem CID 171875962) has the molecular formula C12H15Cl2NO3S and a molecular weight of 324.23 g/mol. Its IUPAC name is S-[4-(4-amino-2,3-dichlorophenyl)-3,4-dihydroxybutyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(4-amino-2,3-dichlorophenyl)-3,4-dihydroxybutyl] ethanethioate
PubChem CID171875962
Molecular FormulaC12H15Cl2NO3S
Molecular Weight324.23 g/mol
Exact Mass323.01
IUPAC NameS-[4-(4-amino-2,3-dichlorophenyl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1ccc(N)c(Cl)c1Cl
InChIInChI=1S/C12H15Cl2NO3S/c1-6(16)19-5-4-9(17)12(18)7-2-3-8(15)11(14)10(7)13/h2-3,9,12,17-18H,4-5,15H2,1H3
InChIKeyQPCVAYLTQWRREE-UHFFFAOYSA-N
XLogP2.64
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.23
LogP ≤ 52.64
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'}

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Related Compounds

S-[4-(5-amino-6-chloro-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875528
S-[4-(4-amino-6-chloro-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875521
S-[4-(4-chloro-2-formylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875768
S-[4-(3-amino-5-chlorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875579
S-[4-(2-amino-4-chloropyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171875687
methyl 3-(4-acetylsulfanyl-1,2-dihydroxybutyl)-4-aminobenzoate
CID 171876560
methyl 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-5-aminobenzoate
CID 171876567
S-[4-(3-acetyl-4-aminophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876369
S-[4-(2,6-dimethyl-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875619
S-[4-[2-chloro-5-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl] ethanethioate
CID 171875789
S-[4-(4-chloro-2-fluoro-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875732
S-[4-(2-fluoro-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875420

Frequently Asked Questions

What is the IUPAC name of S-[4-(4-amino-2,3-dichlorophenyl)-3,4-dihydroxybutyl] ethanethioate?
The IUPAC name of S-[4-(4-amino-2,3-dichlorophenyl)-3,4-dihydroxybutyl] ethanethioate (CID 171875962) is S-[4-(4-amino-2,3-dichlorophenyl)-3,4-dihydroxybutyl] ethanethioate.
What is the SMILES notation for S-[4-(4-amino-2,3-dichlorophenyl)-3,4-dihydroxybutyl] ethanethioate?
The canonical SMILES for S-[4-(4-amino-2,3-dichlorophenyl)-3,4-dihydroxybutyl] ethanethioate is CC(=O)SCCC(O)C(O)c1ccc(N)c(Cl)c1Cl.
What is the InChIKey of S-[4-(4-amino-2,3-dichlorophenyl)-3,4-dihydroxybutyl] ethanethioate?
The InChIKey is QPCVAYLTQWRREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO3S/c1-6(16)19-5-4-9(17)12(18)7-2-3-8(15)11(14)10(7)13/h2-3,9,12,17-18H,4-5,15H2,1H3.
What are the key properties of S-[4-(4-amino-2,3-dichlorophenyl)-3,4-dihydroxybutyl] ethanethioate?
S-[4-(4-amino-2,3-dichlorophenyl)-3,4-dihydroxybutyl] ethanethioate has a molecular weight of 324.23 g/mol, XLogP of 2.64, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(4-amino-2,3-dichlorophenyl)-3,4-dihydroxybutyl] ethanethioate is sourced from PubChem (CID 171875962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).