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

C10H12O2S2 — CID 169456613

IUPACS-[3-[5-(hydroxymethyl)thiophen-3-yl]prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1csc(CO)c1
InChIInChI=1S/C10H12O2S2/c1-8(12)13-4-2-3-9-5-10(6-11)14-7-9/h2-3,5,7,11H,4,6H2,1H3
InChIKeyYPESCYGBTAMLOJ-UHFFFAOYSA-N
MW228.34 g/mol
LogP2.53
Rot. Bonds4

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

S-[3-[5-(hydroxymethyl)thiophen-3-yl]prop-2-enyl] ethanethioate (PubChem CID 169456613) has the molecular formula C10H12O2S2 and a molecular weight of 228.34 g/mol. Its IUPAC name is S-[3-[5-(hydroxymethyl)thiophen-3-yl]prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-[5-(hydroxymethyl)thiophen-3-yl]prop-2-enyl] ethanethioate
PubChem CID169456613
Molecular FormulaC10H12O2S2
Molecular Weight228.34 g/mol
Exact Mass228.03
IUPAC NameS-[3-[5-(hydroxymethyl)thiophen-3-yl]prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1csc(CO)c1
InChIInChI=1S/C10H12O2S2/c1-8(12)13-4-2-3-9-5-10(6-11)14-7-9/h2-3,5,7,11H,4,6H2,1H3
InChIKeyYPESCYGBTAMLOJ-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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Related Compounds

4-[5-(hydroxymethyl)thiophen-3-yl]but-3-enamide
CID 170797314
S-[3-[5-(hydroxymethyl)thiophen-2-yl]prop-2-enyl] ethanethioate
CID 169456617
S-[3-[4-(hydroxymethyl)-1,3-thiazol-2-yl]prop-2-enyl] ethanethioate
CID 169456684
S-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enyl] ethanethioate
CID 169456703
S-[3-(2-fluoropyrimidin-5-yl)prop-2-enyl] ethanethioate
CID 169456623
S-[3-[4-(difluoromethyl)-3-fluorophenyl]prop-2-enyl] ethanethioate
CID 169457430
S-[3-(6-aminonaphthalen-2-yl)prop-2-enyl] ethanethioate
CID 169457957
S-[3-(4-pyridin-4-ylphenyl)prop-2-enyl] ethanethioate
CID 169458451
S-[3-(5-methyl-3-pyridinyl)prop-2-enyl] ethanethioate
CID 169456668
S-[3-(3-fluoro-5-hydroxyphenyl)prop-2-enyl] ethanethioate
CID 169456781
S-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enyl] ethanethioate
CID 169458363
S-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enyl] ethanethioate
CID 169457916

Frequently Asked Questions

What is the IUPAC name of S-[3-[5-(hydroxymethyl)thiophen-3-yl]prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-[5-(hydroxymethyl)thiophen-3-yl]prop-2-enyl] ethanethioate (CID 169456613) is S-[3-[5-(hydroxymethyl)thiophen-3-yl]prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-[5-(hydroxymethyl)thiophen-3-yl]prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-[5-(hydroxymethyl)thiophen-3-yl]prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1csc(CO)c1.
What is the InChIKey of S-[3-[5-(hydroxymethyl)thiophen-3-yl]prop-2-enyl] ethanethioate?
The InChIKey is YPESCYGBTAMLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S2/c1-8(12)13-4-2-3-9-5-10(6-11)14-7-9/h2-3,5,7,11H,4,6H2,1H3.
What are the key properties of S-[3-[5-(hydroxymethyl)thiophen-3-yl]prop-2-enyl] ethanethioate?
S-[3-[5-(hydroxymethyl)thiophen-3-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-3-yl]prop-2-enyl] ethanethioate is sourced from PubChem (CID 169456613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).