S-ethyl 2-(1-benzofuran-3-yl)ethanethioate

C12H12O2S — CID 91620594

IUPACS-ethyl 2-(1-benzofuran-3-yl)ethanethioate
SMILESCCSC(=O)Cc1coc2ccccc12
InChIInChI=1S/C12H12O2S/c1-2-15-12(13)7-9-8-14-11-6-4-3-5-10(9)11/h3-6,8H,2,7H2,1H3
InChIKeyACCPUUGBLWFLBL-UHFFFAOYSA-N
MW220.29 g/mol
LogP3.26
Rot. Bonds3

About S-ethyl 2-(1-benzofuran-3-yl)ethanethioate

S-ethyl 2-(1-benzofuran-3-yl)ethanethioate (PubChem CID 91620594) has the molecular formula C12H12O2S and a molecular weight of 220.29 g/mol. Its IUPAC name is S-ethyl 2-(1-benzofuran-3-yl)ethanethioate.

Molecular Properties

Compound NameS-ethyl 2-(1-benzofuran-3-yl)ethanethioate
PubChem CID91620594
Molecular FormulaC12H12O2S
Molecular Weight220.29 g/mol
Exact Mass220.06
IUPAC NameS-ethyl 2-(1-benzofuran-3-yl)ethanethioate
SMILESCCSC(=O)Cc1coc2ccccc12
InChIInChI=1S/C12H12O2S/c1-2-15-12(13)7-9-8-14-11-6-4-3-5-10(9)11/h3-6,8H,2,7H2,1H3
InChIKeyACCPUUGBLWFLBL-UHFFFAOYSA-N
XLogP3.26
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1-benzofuran-3-yl)-3-methylbutan-2-one
CID 164836556
2-(1-benzofuran-3-yl)-N-pentylacetamide
CID 110485830
acetyl 2-(1-benzofuran-3-yl)acetate
CID 175154988
1-benzofuran-3-ylmethyl(triethyl)azanium
CID 177385242
2-(1-benzofuran-3-yl)-N-methyl-N-phenylacetamide
CID 110856943
2-(1-benzofuran-3-yl)-N-[2-(diethylamino)ethyl]acetamide
CID 110463889
1-(1-benzofuran-3-yl)butan-2-amine
CID 80702281
3-(diethoxyphosphorylsulfanylmethyl)-1-benzofuran
CID 102263185
2-(1-benzofuran-3-yl)-N-benzyl-N-methylacetamide
CID 110851126
2-[[2-(1-benzofuran-3-yl)acetyl]amino]acetic acid
CID 110466008
4-(1-benzofuran-3-yl)-3-methylbutanoic acid
CID 116926807
ethyl 4-[2-(1-benzofuran-3-yl)acetyl]piperazine-1-carboxylate
CID 110854089

Frequently Asked Questions

What is the IUPAC name of S-ethyl 2-(1-benzofuran-3-yl)ethanethioate?
The IUPAC name of S-ethyl 2-(1-benzofuran-3-yl)ethanethioate (CID 91620594) is S-ethyl 2-(1-benzofuran-3-yl)ethanethioate.
What is the SMILES notation for S-ethyl 2-(1-benzofuran-3-yl)ethanethioate?
The canonical SMILES for S-ethyl 2-(1-benzofuran-3-yl)ethanethioate is CCSC(=O)Cc1coc2ccccc12.
What is the InChIKey of S-ethyl 2-(1-benzofuran-3-yl)ethanethioate?
The InChIKey is ACCPUUGBLWFLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2S/c1-2-15-12(13)7-9-8-14-11-6-4-3-5-10(9)11/h3-6,8H,2,7H2,1H3.
What are the key properties of S-ethyl 2-(1-benzofuran-3-yl)ethanethioate?
S-ethyl 2-(1-benzofuran-3-yl)ethanethioate has a molecular weight of 220.29 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 2-(1-benzofuran-3-yl)ethanethioate is sourced from PubChem (CID 91620594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).