S-[4-(4-chloro-2-formylphenyl)-3,4-dihydroxybutyl] ethanethioate

C13H15ClO4S — CID 171875768

IUPACS-[4-(4-chloro-2-formylphenyl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1ccc(Cl)cc1C=O
InChIInChI=1S/C13H15ClO4S/c1-8(16)19-5-4-12(17)13(18)11-3-2-10(14)6-9(11)7-15/h2-3,6-7,12-13,17-18H,4-5H2,1H3
InChIKeyZGNGYPFDMNAPOW-UHFFFAOYSA-N
MW302.78 g/mol
LogP2.22
Rot. Bonds6

About S-[4-(4-chloro-2-formylphenyl)-3,4-dihydroxybutyl] ethanethioate

S-[4-(4-chloro-2-formylphenyl)-3,4-dihydroxybutyl] ethanethioate (PubChem CID 171875768) has the molecular formula C13H15ClO4S and a molecular weight of 302.78 g/mol. Its IUPAC name is S-[4-(4-chloro-2-formylphenyl)-3,4-dihydroxybutyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(4-chloro-2-formylphenyl)-3,4-dihydroxybutyl] ethanethioate
PubChem CID171875768
Molecular FormulaC13H15ClO4S
Molecular Weight302.78 g/mol
Exact Mass302.04
IUPAC NameS-[4-(4-chloro-2-formylphenyl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1ccc(Cl)cc1C=O
InChIInChI=1S/C13H15ClO4S/c1-8(16)19-5-4-12(17)13(18)11-3-2-10(14)6-9(11)7-15/h2-3,6-7,12-13,17-18H,4-5H2,1H3
InChIKeyZGNGYPFDMNAPOW-UHFFFAOYSA-N
XLogP2.22
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[4-[2-formyl-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl] ethanethioate
CID 171876750
S-[4-(4-amino-2,3-dichlorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875962
S-[4-(2-fluoro-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875420
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-(3-amino-5-chlorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875579
S-[4-(2,6-dimethyl-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875619
S-[3,4-dihydroxy-4-[2-methyl-4-(trifluoromethyl)phenyl]butyl] ethanethioate
CID 171876396
S-[4-(4-amino-6-chloro-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875521
S-[4-[4-(cyanomethyl)-2-fluorophenyl]-3,4-dihydroxybutyl] ethanethioate
CID 171876297
2-(4-chloro-1,2-dihydroxybutyl)-5-fluorobenzaldehyde
CID 171893688
S-[4-(2-bromo-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876954

Frequently Asked Questions

What is the IUPAC name of S-[4-(4-chloro-2-formylphenyl)-3,4-dihydroxybutyl] ethanethioate?
The IUPAC name of S-[4-(4-chloro-2-formylphenyl)-3,4-dihydroxybutyl] ethanethioate (CID 171875768) is S-[4-(4-chloro-2-formylphenyl)-3,4-dihydroxybutyl] ethanethioate.
What is the SMILES notation for S-[4-(4-chloro-2-formylphenyl)-3,4-dihydroxybutyl] ethanethioate?
The canonical SMILES for S-[4-(4-chloro-2-formylphenyl)-3,4-dihydroxybutyl] ethanethioate is CC(=O)SCCC(O)C(O)c1ccc(Cl)cc1C=O.
What is the InChIKey of S-[4-(4-chloro-2-formylphenyl)-3,4-dihydroxybutyl] ethanethioate?
The InChIKey is ZGNGYPFDMNAPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO4S/c1-8(16)19-5-4-12(17)13(18)11-3-2-10(14)6-9(11)7-15/h2-3,6-7,12-13,17-18H,4-5H2,1H3.
What are the key properties of S-[4-(4-chloro-2-formylphenyl)-3,4-dihydroxybutyl] ethanethioate?
S-[4-(4-chloro-2-formylphenyl)-3,4-dihydroxybutyl] ethanethioate has a molecular weight of 302.78 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(4-chloro-2-formylphenyl)-3,4-dihydroxybutyl] ethanethioate is sourced from PubChem (CID 171875768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).