S-[4-(4-chloroquinolin-6-yl)-3,4-dihydroxybutyl] ethanethioate

C15H16ClNO3S — CID 171876651

IUPACS-[4-(4-chloroquinolin-6-yl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1ccc2nccc(Cl)c2c1
InChIInChI=1S/C15H16ClNO3S/c1-9(18)21-7-5-14(19)15(20)10-2-3-13-11(8-10)12(16)4-6-17-13/h2-4,6,8,14-15,19-20H,5,7H2,1H3
InChIKeyIZFZVYYVUJBXNI-UHFFFAOYSA-N
MW325.82 g/mol
LogP2.95
Rot. Bonds5

About S-[4-(4-chloroquinolin-6-yl)-3,4-dihydroxybutyl] ethanethioate

S-[4-(4-chloroquinolin-6-yl)-3,4-dihydroxybutyl] ethanethioate (PubChem CID 171876651) has the molecular formula C15H16ClNO3S and a molecular weight of 325.82 g/mol. Its IUPAC name is S-[4-(4-chloroquinolin-6-yl)-3,4-dihydroxybutyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(4-chloroquinolin-6-yl)-3,4-dihydroxybutyl] ethanethioate
PubChem CID171876651
Molecular FormulaC15H16ClNO3S
Molecular Weight325.82 g/mol
Exact Mass325.05
IUPAC NameS-[4-(4-chloroquinolin-6-yl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1ccc2nccc(Cl)c2c1
InChIInChI=1S/C15H16ClNO3S/c1-9(18)21-7-5-14(19)15(20)10-2-3-13-11(8-10)12(16)4-6-17-13/h2-4,6,8,14-15,19-20H,5,7H2,1H3
InChIKeyIZFZVYYVUJBXNI-UHFFFAOYSA-N
XLogP2.95
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-[4-(4-chloroquinolin-6-yl)-3,4-dihydroxybutyl] ethanethioate with MolForge

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Related Compounds

S-[4-(2-chloro-1,3-benzothiazol-6-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171876112
S-[4-(5-chloro-8-hydroxyquinolin-7-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171877044
S-(3,4-dihydroxy-4-pyridin-3-ylbutyl) ethanethioate
CID 171875294
S-[4-(3,4-dimethoxyphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876182
S-[3,4-dihydroxy-4-(3-propan-2-ylphenyl)butyl] ethanethioate
CID 171875723
S-[4-(3-amino-5-chlorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875579
S-[4-(3-acetyl-4-aminophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876369
S-[4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171875400
S-[3,4-dihydroxy-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butyl] ethanethioate
CID 171876094
S-(3,4-dihydroxy-4-isoquinolin-1-ylbutyl) ethanethioate
CID 171876101
S-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171876075
S-[4-(9,10-dioxophenanthren-3-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171876930

Frequently Asked Questions

What is the IUPAC name of S-[4-(4-chloroquinolin-6-yl)-3,4-dihydroxybutyl] ethanethioate?
The IUPAC name of S-[4-(4-chloroquinolin-6-yl)-3,4-dihydroxybutyl] ethanethioate (CID 171876651) is S-[4-(4-chloroquinolin-6-yl)-3,4-dihydroxybutyl] ethanethioate.
What is the SMILES notation for S-[4-(4-chloroquinolin-6-yl)-3,4-dihydroxybutyl] ethanethioate?
The canonical SMILES for S-[4-(4-chloroquinolin-6-yl)-3,4-dihydroxybutyl] ethanethioate is CC(=O)SCCC(O)C(O)c1ccc2nccc(Cl)c2c1.
What is the InChIKey of S-[4-(4-chloroquinolin-6-yl)-3,4-dihydroxybutyl] ethanethioate?
The InChIKey is IZFZVYYVUJBXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO3S/c1-9(18)21-7-5-14(19)15(20)10-2-3-13-11(8-10)12(16)4-6-17-13/h2-4,6,8,14-15,19-20H,5,7H2,1H3.
What are the key properties of S-[4-(4-chloroquinolin-6-yl)-3,4-dihydroxybutyl] ethanethioate?
S-[4-(4-chloroquinolin-6-yl)-3,4-dihydroxybutyl] ethanethioate has a molecular weight of 325.82 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(4-chloroquinolin-6-yl)-3,4-dihydroxybutyl] ethanethioate is sourced from PubChem (CID 171876651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).