S-[3-[5-(hydroxymethyl)thiophen-2-yl]prop-2-enyl] ethanethioate

C10H12O2S2 — CID 169456617

IUPACS-[3-[5-(hydroxymethyl)thiophen-2-yl]prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ccc(CO)s1
InChIInChI=1S/C10H12O2S2/c1-8(12)13-6-2-3-9-4-5-10(7-11)14-9/h2-5,11H,6-7H2,1H3
InChIKeyDJCZCNJWAUWGDJ-UHFFFAOYSA-N
MW228.34 g/mol
LogP2.53
Rot. Bonds4

About S-[3-[5-(hydroxymethyl)thiophen-2-yl]prop-2-enyl] ethanethioate

S-[3-[5-(hydroxymethyl)thiophen-2-yl]prop-2-enyl] ethanethioate (PubChem CID 169456617) has the molecular formula C10H12O2S2 and a molecular weight of 228.34 g/mol. Its IUPAC name is S-[3-[5-(hydroxymethyl)thiophen-2-yl]prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-[5-(hydroxymethyl)thiophen-2-yl]prop-2-enyl] ethanethioate
PubChem CID169456617
Molecular FormulaC10H12O2S2
Molecular Weight228.34 g/mol
Exact Mass228.03
IUPAC NameS-[3-[5-(hydroxymethyl)thiophen-2-yl]prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ccc(CO)s1
InChIInChI=1S/C10H12O2S2/c1-8(12)13-6-2-3-9-4-5-10(7-11)14-9/h2-5,11H,6-7H2,1H3
InChIKeyDJCZCNJWAUWGDJ-UHFFFAOYSA-N
XLogP2.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 52.53
H-Bond Donors ≤ 51
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-[3-[5-(hydroxymethyl)thiophen-2-yl]prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-[5-(hydroxymethyl)thiophen-2-yl]prop-2-enyl] ethanethioate (CID 169456617) is S-[3-[5-(hydroxymethyl)thiophen-2-yl]prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-[5-(hydroxymethyl)thiophen-2-yl]prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-[5-(hydroxymethyl)thiophen-2-yl]prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1ccc(CO)s1.
What is the InChIKey of S-[3-[5-(hydroxymethyl)thiophen-2-yl]prop-2-enyl] ethanethioate?
The InChIKey is DJCZCNJWAUWGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S2/c1-8(12)13-6-2-3-9-4-5-10(7-11)14-9/h2-5,11H,6-7H2,1H3.
What are the key properties of S-[3-[5-(hydroxymethyl)thiophen-2-yl]prop-2-enyl] ethanethioate?
S-[3-[5-(hydroxymethyl)thiophen-2-yl]prop-2-enyl] ethanethioate has a molecular weight of 228.34 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[5-(hydroxymethyl)thiophen-2-yl]prop-2-enyl] ethanethioate is sourced from PubChem (CID 169456617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).