S-[2-[3,5-bis(hydroxymethyl)phenyl]propan-2-yl] ethanethioate

C13H18O3S — CID 123963467

IUPACS-[2-[3,5-bis(hydroxymethyl)phenyl]propan-2-yl] ethanethioate
SMILESCC(=O)SC(C)(C)c1cc(CO)cc(CO)c1
InChIInChI=1S/C13H18O3S/c1-9(16)17-13(2,3)12-5-10(7-14)4-11(6-12)8-15/h4-6,14-15H,7-8H2,1-3H3
InChIKeyZYFHYGKEWCLBCW-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.19
Rot. Bonds4

About S-[2-[3,5-bis(hydroxymethyl)phenyl]propan-2-yl] ethanethioate

S-[2-[3,5-bis(hydroxymethyl)phenyl]propan-2-yl] ethanethioate (PubChem CID 123963467) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is S-[2-[3,5-bis(hydroxymethyl)phenyl]propan-2-yl] ethanethioate.

Molecular Properties

Compound NameS-[2-[3,5-bis(hydroxymethyl)phenyl]propan-2-yl] ethanethioate
PubChem CID123963467
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC NameS-[2-[3,5-bis(hydroxymethyl)phenyl]propan-2-yl] ethanethioate
SMILESCC(=O)SC(C)(C)c1cc(CO)cc(CO)c1
InChIInChI=1S/C13H18O3S/c1-9(16)17-13(2,3)12-5-10(7-14)4-11(6-12)8-15/h4-6,14-15H,7-8H2,1-3H3
InChIKeyZYFHYGKEWCLBCW-UHFFFAOYSA-N
XLogP2.19
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-[3,5-bis(hydroxymethyl)phenyl]propan-2-yl] ethanethioate?
The IUPAC name of S-[2-[3,5-bis(hydroxymethyl)phenyl]propan-2-yl] ethanethioate (CID 123963467) is S-[2-[3,5-bis(hydroxymethyl)phenyl]propan-2-yl] ethanethioate.
What is the SMILES notation for S-[2-[3,5-bis(hydroxymethyl)phenyl]propan-2-yl] ethanethioate?
The canonical SMILES for S-[2-[3,5-bis(hydroxymethyl)phenyl]propan-2-yl] ethanethioate is CC(=O)SC(C)(C)c1cc(CO)cc(CO)c1.
What is the InChIKey of S-[2-[3,5-bis(hydroxymethyl)phenyl]propan-2-yl] ethanethioate?
The InChIKey is ZYFHYGKEWCLBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-9(16)17-13(2,3)12-5-10(7-14)4-11(6-12)8-15/h4-6,14-15H,7-8H2,1-3H3.
What are the key properties of S-[2-[3,5-bis(hydroxymethyl)phenyl]propan-2-yl] ethanethioate?
S-[2-[3,5-bis(hydroxymethyl)phenyl]propan-2-yl] ethanethioate has a molecular weight of 254.35 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[3,5-bis(hydroxymethyl)phenyl]propan-2-yl] ethanethioate is sourced from PubChem (CID 123963467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).