S-[4-[2-chloro-5-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl] ethanethioate

C13H17ClO4S — CID 171875789

IUPACS-[4-[2-chloro-5-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1cc(CO)ccc1Cl
InChIInChI=1S/C13H17ClO4S/c1-8(16)19-5-4-12(17)13(18)10-6-9(7-15)2-3-11(10)14/h2-3,6,12-13,15,17-18H,4-5,7H2,1H3
InChIKeyQGDPPFLZIXRZBR-UHFFFAOYSA-N
MW304.80 g/mol
LogP1.90
Rot. Bonds6

About S-[4-[2-chloro-5-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl] ethanethioate

S-[4-[2-chloro-5-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl] ethanethioate (PubChem CID 171875789) has the molecular formula C13H17ClO4S and a molecular weight of 304.80 g/mol. Its IUPAC name is S-[4-[2-chloro-5-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl] ethanethioate.

Molecular Properties

Compound NameS-[4-[2-chloro-5-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl] ethanethioate
PubChem CID171875789
Molecular FormulaC13H17ClO4S
Molecular Weight304.80 g/mol
Exact Mass304.05
IUPAC NameS-[4-[2-chloro-5-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1cc(CO)ccc1Cl
InChIInChI=1S/C13H17ClO4S/c1-8(16)19-5-4-12(17)13(18)10-6-9(7-15)2-3-11(10)14/h2-3,6,12-13,15,17-18H,4-5,7H2,1H3
InChIKeyQGDPPFLZIXRZBR-UHFFFAOYSA-N
XLogP1.90
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-1-[2-chloro-5-(hydroxymethyl)phenyl]butane-1,2-diol
CID 171891914
S-[4-(4-chloro-2-fluoro-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875732
S-[4-[4-(cyanomethyl)-2-fluorophenyl]-3,4-dihydroxybutyl] ethanethioate
CID 171876297
S-[4-(4-amino-2,3-dichlorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875962
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-[3,4-dihydroxy-4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]butyl] ethanethioate
CID 171876774
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-(2-bromo-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876954
S-[4-(2-fluoro-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875420
S-[4-(5-chloro-8-hydroxyquinolin-7-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171877044

Frequently Asked Questions

What is the IUPAC name of S-[4-[2-chloro-5-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl] ethanethioate?
The IUPAC name of S-[4-[2-chloro-5-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl] ethanethioate (CID 171875789) is S-[4-[2-chloro-5-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl] ethanethioate.
What is the SMILES notation for S-[4-[2-chloro-5-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl] ethanethioate?
The canonical SMILES for S-[4-[2-chloro-5-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl] ethanethioate is CC(=O)SCCC(O)C(O)c1cc(CO)ccc1Cl.
What is the InChIKey of S-[4-[2-chloro-5-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl] ethanethioate?
The InChIKey is QGDPPFLZIXRZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO4S/c1-8(16)19-5-4-12(17)13(18)10-6-9(7-15)2-3-11(10)14/h2-3,6,12-13,15,17-18H,4-5,7H2,1H3.
What are the key properties of S-[4-[2-chloro-5-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl] ethanethioate?
S-[4-[2-chloro-5-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl] ethanethioate has a molecular weight of 304.80 g/mol, XLogP of 1.90, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[2-chloro-5-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl] ethanethioate is sourced from PubChem (CID 171875789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).