S-[3-[4-(hydroxymethyl)-1,3-thiazol-2-yl]prop-2-enyl] ethanethioate

C9H11NO2S2 — CID 169456684

IUPACS-[3-[4-(hydroxymethyl)-1,3-thiazol-2-yl]prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1nc(CO)cs1
InChIInChI=1S/C9H11NO2S2/c1-7(12)13-4-2-3-9-10-8(5-11)6-14-9/h2-3,6,11H,4-5H2,1H3
InChIKeyONIWEKKQOTVRAM-UHFFFAOYSA-N
MW229.33 g/mol
LogP1.93
Rot. Bonds4

About S-[3-[4-(hydroxymethyl)-1,3-thiazol-2-yl]prop-2-enyl] ethanethioate

S-[3-[4-(hydroxymethyl)-1,3-thiazol-2-yl]prop-2-enyl] ethanethioate (PubChem CID 169456684) has the molecular formula C9H11NO2S2 and a molecular weight of 229.33 g/mol. Its IUPAC name is S-[3-[4-(hydroxymethyl)-1,3-thiazol-2-yl]prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-[4-(hydroxymethyl)-1,3-thiazol-2-yl]prop-2-enyl] ethanethioate
PubChem CID169456684
Molecular FormulaC9H11NO2S2
Molecular Weight229.33 g/mol
Exact Mass229.02
IUPAC NameS-[3-[4-(hydroxymethyl)-1,3-thiazol-2-yl]prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1nc(CO)cs1
InChIInChI=1S/C9H11NO2S2/c1-7(12)13-4-2-3-9-10-8(5-11)6-14-9/h2-3,6,11H,4-5H2,1H3
InChIKeyONIWEKKQOTVRAM-UHFFFAOYSA-N
XLogP1.93
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-[4-(hydroxymethyl)-1,3-thiazol-2-yl]prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-[4-(hydroxymethyl)-1,3-thiazol-2-yl]prop-2-enyl] ethanethioate (CID 169456684) is S-[3-[4-(hydroxymethyl)-1,3-thiazol-2-yl]prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-[4-(hydroxymethyl)-1,3-thiazol-2-yl]prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-[4-(hydroxymethyl)-1,3-thiazol-2-yl]prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1nc(CO)cs1.
What is the InChIKey of S-[3-[4-(hydroxymethyl)-1,3-thiazol-2-yl]prop-2-enyl] ethanethioate?
The InChIKey is ONIWEKKQOTVRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S2/c1-7(12)13-4-2-3-9-10-8(5-11)6-14-9/h2-3,6,11H,4-5H2,1H3.
What are the key properties of S-[3-[4-(hydroxymethyl)-1,3-thiazol-2-yl]prop-2-enyl] ethanethioate?
S-[3-[4-(hydroxymethyl)-1,3-thiazol-2-yl]prop-2-enyl] ethanethioate has a molecular weight of 229.33 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[4-(hydroxymethyl)-1,3-thiazol-2-yl]prop-2-enyl] ethanethioate is sourced from PubChem (CID 169456684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).