S-ethyl 2-[4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanethioate

C16H22O7S — CID 134833880

IUPACS-ethyl 2-[4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanethioate
SMILESCCSC(=O)Cc1ccc(O[C@H]2OC(CO)[C@@H](O)C(O)C2O)cc1
InChIInChI=1S/C16H22O7S/c1-2-24-12(18)7-9-3-5-10(6-4-9)22-16-15(21)14(20)13(19)11(8-17)23-16/h3-6,11,13-17,19-21H,2,7-8H2,1H3/t11?,13-,14?,15?,16+/m1/s1
InChIKeyICSJDFQHGHMXQL-ZHTAKHQHSA-N
MW358.41 g/mol
LogP-0.31
Rot. Bonds6

About S-ethyl 2-[4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanethioate

S-ethyl 2-[4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanethioate (PubChem CID 134833880) has the molecular formula C16H22O7S and a molecular weight of 358.41 g/mol. Its IUPAC name is S-ethyl 2-[4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanethioate.

Molecular Properties

Compound NameS-ethyl 2-[4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanethioate
PubChem CID134833880
Molecular FormulaC16H22O7S
Molecular Weight358.41 g/mol
Exact Mass358.11
IUPAC NameS-ethyl 2-[4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanethioate
SMILESCCSC(=O)Cc1ccc(O[C@H]2OC(CO)[C@@H](O)C(O)C2O)cc1
InChIInChI=1S/C16H22O7S/c1-2-24-12(18)7-9-3-5-10(6-4-9)22-16-15(21)14(20)13(19)11(8-17)23-16/h3-6,11,13-17,19-21H,2,7-8H2,1H3/t11?,13-,14?,15?,16+/m1/s1
InChIKeyICSJDFQHGHMXQL-ZHTAKHQHSA-N
XLogP-0.31
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 5-0.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-ethyl 2-[4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanethioate?
The IUPAC name of S-ethyl 2-[4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanethioate (CID 134833880) is S-ethyl 2-[4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanethioate.
What is the SMILES notation for S-ethyl 2-[4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanethioate?
The canonical SMILES for S-ethyl 2-[4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanethioate is CCSC(=O)Cc1ccc(O[C@H]2OC(CO)[C@@H](O)C(O)C2O)cc1.
What is the InChIKey of S-ethyl 2-[4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanethioate?
The InChIKey is ICSJDFQHGHMXQL-ZHTAKHQHSA-N. The full InChI is InChI=1S/C16H22O7S/c1-2-24-12(18)7-9-3-5-10(6-4-9)22-16-15(21)14(20)13(19)11(8-17)23-16/h3-6,11,13-17,19-21H,2,7-8H2,1H3/t11?,13-,14?,15?,16+/m1/s1.
What are the key properties of S-ethyl 2-[4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanethioate?
S-ethyl 2-[4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanethioate has a molecular weight of 358.41 g/mol, XLogP of -0.31, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 2-[4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanethioate is sourced from PubChem (CID 134833880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).