methyl (Z)-3-hydroxy-3-thiophen-2-ylprop-2-enedithioate

C8H8OS3 — CID 135424591

IUPACmethyl (Z)-3-hydroxy-3-thiophen-2-ylprop-2-enedithioate
SMILESCSC(=S)/C=C(\O)c1cccs1
InChIInChI=1S/C8H8OS3/c1-11-8(10)5-6(9)7-3-2-4-12-7/h2-5,9H,1H3/b6-5-
InChIKeyJXZGPUNYTDUZPU-WAYWQWQTSA-N
MW216.35 g/mol
LogP3.34
Rot. Bonds2

About methyl (Z)-3-hydroxy-3-thiophen-2-ylprop-2-enedithioate

methyl (Z)-3-hydroxy-3-thiophen-2-ylprop-2-enedithioate (PubChem CID 135424591) has the molecular formula C8H8OS3 and a molecular weight of 216.35 g/mol. Its IUPAC name is methyl (Z)-3-hydroxy-3-thiophen-2-ylprop-2-enedithioate.

Molecular Properties

Compound Namemethyl (Z)-3-hydroxy-3-thiophen-2-ylprop-2-enedithioate
PubChem CID135424591
Molecular FormulaC8H8OS3
Molecular Weight216.35 g/mol
Exact Mass215.97
IUPAC Namemethyl (Z)-3-hydroxy-3-thiophen-2-ylprop-2-enedithioate
SMILESCSC(=S)/C=C(\O)c1cccs1
InChIInChI=1S/C8H8OS3/c1-11-8(10)5-6(9)7-3-2-4-12-7/h2-5,9H,1H3/b6-5-
InChIKeyJXZGPUNYTDUZPU-WAYWQWQTSA-N
XLogP3.34
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-hydroxy-3-thiophen-2-ylprop-2-enedithioate?
The IUPAC name of methyl (Z)-3-hydroxy-3-thiophen-2-ylprop-2-enedithioate (CID 135424591) is methyl (Z)-3-hydroxy-3-thiophen-2-ylprop-2-enedithioate.
What is the SMILES notation for methyl (Z)-3-hydroxy-3-thiophen-2-ylprop-2-enedithioate?
The canonical SMILES for methyl (Z)-3-hydroxy-3-thiophen-2-ylprop-2-enedithioate is CSC(=S)/C=C(\O)c1cccs1.
What is the InChIKey of methyl (Z)-3-hydroxy-3-thiophen-2-ylprop-2-enedithioate?
The InChIKey is JXZGPUNYTDUZPU-WAYWQWQTSA-N. The full InChI is InChI=1S/C8H8OS3/c1-11-8(10)5-6(9)7-3-2-4-12-7/h2-5,9H,1H3/b6-5-.
What are the key properties of methyl (Z)-3-hydroxy-3-thiophen-2-ylprop-2-enedithioate?
methyl (Z)-3-hydroxy-3-thiophen-2-ylprop-2-enedithioate has a molecular weight of 216.35 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-hydroxy-3-thiophen-2-ylprop-2-enedithioate is sourced from PubChem (CID 135424591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).