S-[4-[2-(hydroxymethyl)thiophen-3-yl]but-3-enyl] ethanethioate

C11H14O2S2 — CID 170479521

IUPACS-[4-[2-(hydroxymethyl)thiophen-3-yl]but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1ccsc1CO
InChIInChI=1S/C11H14O2S2/c1-9(13)14-6-3-2-4-10-5-7-15-11(10)8-12/h2,4-5,7,12H,3,6,8H2,1H3
InChIKeyZSZORUHKMNNAOY-UHFFFAOYSA-N
MW242.36 g/mol
LogP2.92
Rot. Bonds5

About S-[4-[2-(hydroxymethyl)thiophen-3-yl]but-3-enyl] ethanethioate

S-[4-[2-(hydroxymethyl)thiophen-3-yl]but-3-enyl] ethanethioate (PubChem CID 170479521) has the molecular formula C11H14O2S2 and a molecular weight of 242.36 g/mol. Its IUPAC name is S-[4-[2-(hydroxymethyl)thiophen-3-yl]but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[4-[2-(hydroxymethyl)thiophen-3-yl]but-3-enyl] ethanethioate
PubChem CID170479521
Molecular FormulaC11H14O2S2
Molecular Weight242.36 g/mol
Exact Mass242.04
IUPAC NameS-[4-[2-(hydroxymethyl)thiophen-3-yl]but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1ccsc1CO
InChIInChI=1S/C11H14O2S2/c1-9(13)14-6-3-2-4-10-5-7-15-11(10)8-12/h2,4-5,7,12H,3,6,8H2,1H3
InChIKeyZSZORUHKMNNAOY-UHFFFAOYSA-N
XLogP2.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-acetylsulfanylbut-1-enyl)thiophene-2-carboxylate
CID 170479944
S-[4-[4-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate
CID 170479705
S-[3-(2-chlorothiophen-3-yl)prop-2-enyl] ethanethioate
CID 169456579
3-[2-(hydroxymethyl)thiophen-3-yl]prop-2-enoic acid
CID 76918255
S-[4-[4-(hydroxymethyl)-3-methylphenyl]but-3-enyl] ethanethioate
CID 170480030
S-[4-(2-methoxyphenyl)but-3-enyl] ethanethioate
CID 170479712
S-[4-(2,3-difluorophenyl)but-3-enyl] ethanethioate
CID 170479664
S-[4-(4-carbamoylphenyl)but-3-enyl] ethanethioate
CID 170480216
S-[4-(4,5-difluoro-2-hydroxyphenyl)but-3-enyl] ethanethioate
CID 170480043
S-[4-[2-fluoro-4-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate
CID 170480614
S-[4-(6-amino-2-methyl-3-pyridinyl)but-3-enyl] ethanethioate
CID 170479745
S-[4-(2-bromo-4-methylphenyl)but-3-enyl] ethanethioate
CID 170481160

Frequently Asked Questions

What is the IUPAC name of S-[4-[2-(hydroxymethyl)thiophen-3-yl]but-3-enyl] ethanethioate?
The IUPAC name of S-[4-[2-(hydroxymethyl)thiophen-3-yl]but-3-enyl] ethanethioate (CID 170479521) is S-[4-[2-(hydroxymethyl)thiophen-3-yl]but-3-enyl] ethanethioate.
What is the SMILES notation for S-[4-[2-(hydroxymethyl)thiophen-3-yl]but-3-enyl] ethanethioate?
The canonical SMILES for S-[4-[2-(hydroxymethyl)thiophen-3-yl]but-3-enyl] ethanethioate is CC(=O)SCCC=Cc1ccsc1CO.
What is the InChIKey of S-[4-[2-(hydroxymethyl)thiophen-3-yl]but-3-enyl] ethanethioate?
The InChIKey is ZSZORUHKMNNAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S2/c1-9(13)14-6-3-2-4-10-5-7-15-11(10)8-12/h2,4-5,7,12H,3,6,8H2,1H3.
What are the key properties of S-[4-[2-(hydroxymethyl)thiophen-3-yl]but-3-enyl] ethanethioate?
S-[4-[2-(hydroxymethyl)thiophen-3-yl]but-3-enyl] ethanethioate has a molecular weight of 242.36 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[2-(hydroxymethyl)thiophen-3-yl]but-3-enyl] ethanethioate is sourced from PubChem (CID 170479521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).