S-[3,4-dihydroxy-4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]butyl] ethanethioate

C15H22O6S — CID 171876774

IUPACS-[3,4-dihydroxy-4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]butyl] ethanethioate
SMILESCOc1cc(CO)cc(OC)c1C(O)C(O)CCSC(C)=O
InChIInChI=1S/C15H22O6S/c1-9(17)22-5-4-11(18)15(19)14-12(20-2)6-10(8-16)7-13(14)21-3/h6-7,11,15-16,18-19H,4-5,8H2,1-3H3
InChIKeySBUAITIPUTZDIB-UHFFFAOYSA-N
MW330.40 g/mol
LogP1.26
Rot. Bonds8

About S-[3,4-dihydroxy-4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]butyl] ethanethioate

S-[3,4-dihydroxy-4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]butyl] ethanethioate (PubChem CID 171876774) has the molecular formula C15H22O6S and a molecular weight of 330.40 g/mol. Its IUPAC name is S-[3,4-dihydroxy-4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]butyl] ethanethioate.

Molecular Properties

Compound NameS-[3,4-dihydroxy-4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]butyl] ethanethioate
PubChem CID171876774
Molecular FormulaC15H22O6S
Molecular Weight330.40 g/mol
Exact Mass330.11
IUPAC NameS-[3,4-dihydroxy-4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]butyl] ethanethioate
SMILESCOc1cc(CO)cc(OC)c1C(O)C(O)CCSC(C)=O
InChIInChI=1S/C15H22O6S/c1-9(17)22-5-4-11(18)15(19)14-12(20-2)6-10(8-16)7-13(14)21-3/h6-7,11,15-16,18-19H,4-5,8H2,1-3H3
InChIKeySBUAITIPUTZDIB-UHFFFAOYSA-N
XLogP1.26
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-4-sulfanylbutane-1,2-diol
CID 171874982
S-[4-(3,4-dimethoxyphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876182
1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]propane-1,2,3-triol
CID 170818728
S-[4-(2-fluoro-6-methoxyphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875780
1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-4-(methylamino)butane-1,2-diol
CID 171891107
S-[3,4-dihydroxy-4-(2-methoxyphenyl)butyl] ethanethioate
CID 171875507
S-[3,4-dihydroxy-4-(2,3,5,6-tetrafluorophenyl)butyl] ethanethioate
CID 171876139
S-[3,4-dihydroxy-4-(2,4,6-trimethylphenyl)butyl] ethanethioate
CID 171875724
S-[4-[2-chloro-5-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl] ethanethioate
CID 171875789
S-[4-(2,6-dihydroxyphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875474
S-[4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171877001
S-[3,4-dihydroxy-4-[4-(methoxymethyl)phenyl]butyl] ethanethioate
CID 171875809

Frequently Asked Questions

What is the IUPAC name of S-[3,4-dihydroxy-4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]butyl] ethanethioate?
The IUPAC name of S-[3,4-dihydroxy-4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]butyl] ethanethioate (CID 171876774) is S-[3,4-dihydroxy-4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]butyl] ethanethioate.
What is the SMILES notation for S-[3,4-dihydroxy-4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]butyl] ethanethioate?
The canonical SMILES for S-[3,4-dihydroxy-4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]butyl] ethanethioate is COc1cc(CO)cc(OC)c1C(O)C(O)CCSC(C)=O.
What is the InChIKey of S-[3,4-dihydroxy-4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]butyl] ethanethioate?
The InChIKey is SBUAITIPUTZDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O6S/c1-9(17)22-5-4-11(18)15(19)14-12(20-2)6-10(8-16)7-13(14)21-3/h6-7,11,15-16,18-19H,4-5,8H2,1-3H3.
What are the key properties of S-[3,4-dihydroxy-4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]butyl] ethanethioate?
S-[3,4-dihydroxy-4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]butyl] ethanethioate has a molecular weight of 330.40 g/mol, XLogP of 1.26, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3,4-dihydroxy-4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]butyl] ethanethioate is sourced from PubChem (CID 171876774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).