S-[3,4-dihydroxy-4-[4-(methoxymethyl)phenyl]butyl] ethanethioate

C14H20O4S — CID 171875809

IUPACS-[3,4-dihydroxy-4-[4-(methoxymethyl)phenyl]butyl] ethanethioate
SMILESCOCc1ccc(C(O)C(O)CCSC(C)=O)cc1
InChIInChI=1S/C14H20O4S/c1-10(15)19-8-7-13(16)14(17)12-5-3-11(4-6-12)9-18-2/h3-6,13-14,16-17H,7-9H2,1-2H3
InChIKeyJAWWBEZMWZHSKZ-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.90
Rot. Bonds7

About S-[3,4-dihydroxy-4-[4-(methoxymethyl)phenyl]butyl] ethanethioate

S-[3,4-dihydroxy-4-[4-(methoxymethyl)phenyl]butyl] ethanethioate (PubChem CID 171875809) has the molecular formula C14H20O4S and a molecular weight of 284.38 g/mol. Its IUPAC name is S-[3,4-dihydroxy-4-[4-(methoxymethyl)phenyl]butyl] ethanethioate.

Molecular Properties

Compound NameS-[3,4-dihydroxy-4-[4-(methoxymethyl)phenyl]butyl] ethanethioate
PubChem CID171875809
Molecular FormulaC14H20O4S
Molecular Weight284.38 g/mol
Exact Mass284.11
IUPAC NameS-[3,4-dihydroxy-4-[4-(methoxymethyl)phenyl]butyl] ethanethioate
SMILESCOCc1ccc(C(O)C(O)CCSC(C)=O)cc1
InChIInChI=1S/C14H20O4S/c1-10(15)19-8-7-13(16)14(17)12-5-3-11(4-6-12)9-18-2/h3-6,13-14,16-17H,7-9H2,1-2H3
InChIKeyJAWWBEZMWZHSKZ-UHFFFAOYSA-N
XLogP1.90
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[4-[4-(aminomethyl)phenyl]-3,4-dihydroxybutyl] ethanethioate
CID 171875609
S-[4-(4-hexylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876731
S-[4-(3,4-dimethoxyphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876182
S-[4-[4-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutyl] ethanethioate
CID 171876584
methyl 5-(4-acetylsulfanyl-1,2-dihydroxybutyl)furan-2-carboxylate
CID 171875846
S-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171876075
S-[4-(4-carbamimidoylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875855
2,3-dihydroxy-3-[4-(methoxymethyl)phenyl]propanoic acid
CID 170823892
S-[3,4-dihydroxy-4-(3-propan-2-ylphenyl)butyl] ethanethioate
CID 171875723
S-[3,4-dihydroxy-4-(2-methoxyphenyl)butyl] ethanethioate
CID 171875507
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

Frequently Asked Questions

What is the IUPAC name of S-[3,4-dihydroxy-4-[4-(methoxymethyl)phenyl]butyl] ethanethioate?
The IUPAC name of S-[3,4-dihydroxy-4-[4-(methoxymethyl)phenyl]butyl] ethanethioate (CID 171875809) is S-[3,4-dihydroxy-4-[4-(methoxymethyl)phenyl]butyl] ethanethioate.
What is the SMILES notation for S-[3,4-dihydroxy-4-[4-(methoxymethyl)phenyl]butyl] ethanethioate?
The canonical SMILES for S-[3,4-dihydroxy-4-[4-(methoxymethyl)phenyl]butyl] ethanethioate is COCc1ccc(C(O)C(O)CCSC(C)=O)cc1.
What is the InChIKey of S-[3,4-dihydroxy-4-[4-(methoxymethyl)phenyl]butyl] ethanethioate?
The InChIKey is JAWWBEZMWZHSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4S/c1-10(15)19-8-7-13(16)14(17)12-5-3-11(4-6-12)9-18-2/h3-6,13-14,16-17H,7-9H2,1-2H3.
What are the key properties of S-[3,4-dihydroxy-4-[4-(methoxymethyl)phenyl]butyl] ethanethioate?
S-[3,4-dihydroxy-4-[4-(methoxymethyl)phenyl]butyl] ethanethioate has a molecular weight of 284.38 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3,4-dihydroxy-4-[4-(methoxymethyl)phenyl]butyl] ethanethioate is sourced from PubChem (CID 171875809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).