methyl (Z)-3-(4-hydroxyphenyl)-3-methoxyprop-2-enedithioate

C11H12O2S2 — CID 137274541

IUPACmethyl (Z)-3-(4-hydroxyphenyl)-3-methoxyprop-2-enedithioate
SMILESCO/C(=C\C(=S)SC)c1ccc(O)cc1
InChIInChI=1S/C11H12O2S2/c1-13-10(7-11(14)15-2)8-3-5-9(12)6-4-8/h3-7,12H,1-2H3/b10-7-
InChIKeyWVRKXWRXUSUTAO-YFHOEESVSA-N
MW240.35 g/mol
LogP3.07
Rot. Bonds3

About methyl (Z)-3-(4-hydroxyphenyl)-3-methoxyprop-2-enedithioate

methyl (Z)-3-(4-hydroxyphenyl)-3-methoxyprop-2-enedithioate (PubChem CID 137274541) has the molecular formula C11H12O2S2 and a molecular weight of 240.35 g/mol. Its IUPAC name is methyl (Z)-3-(4-hydroxyphenyl)-3-methoxyprop-2-enedithioate.

Molecular Properties

Compound Namemethyl (Z)-3-(4-hydroxyphenyl)-3-methoxyprop-2-enedithioate
PubChem CID137274541
Molecular FormulaC11H12O2S2
Molecular Weight240.35 g/mol
Exact Mass240.03
IUPAC Namemethyl (Z)-3-(4-hydroxyphenyl)-3-methoxyprop-2-enedithioate
SMILESCO/C(=C\C(=S)SC)c1ccc(O)cc1
InChIInChI=1S/C11H12O2S2/c1-13-10(7-11(14)15-2)8-3-5-9(12)6-4-8/h3-7,12H,1-2H3/b10-7-
InChIKeyWVRKXWRXUSUTAO-YFHOEESVSA-N
XLogP3.07
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 53.07
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-(4-hydroxyphenyl)-3-methoxyprop-2-enedithioate?
The IUPAC name of methyl (Z)-3-(4-hydroxyphenyl)-3-methoxyprop-2-enedithioate (CID 137274541) is methyl (Z)-3-(4-hydroxyphenyl)-3-methoxyprop-2-enedithioate.
What is the SMILES notation for methyl (Z)-3-(4-hydroxyphenyl)-3-methoxyprop-2-enedithioate?
The canonical SMILES for methyl (Z)-3-(4-hydroxyphenyl)-3-methoxyprop-2-enedithioate is CO/C(=C\C(=S)SC)c1ccc(O)cc1.
What is the InChIKey of methyl (Z)-3-(4-hydroxyphenyl)-3-methoxyprop-2-enedithioate?
The InChIKey is WVRKXWRXUSUTAO-YFHOEESVSA-N. The full InChI is InChI=1S/C11H12O2S2/c1-13-10(7-11(14)15-2)8-3-5-9(12)6-4-8/h3-7,12H,1-2H3/b10-7-.
What are the key properties of methyl (Z)-3-(4-hydroxyphenyl)-3-methoxyprop-2-enedithioate?
methyl (Z)-3-(4-hydroxyphenyl)-3-methoxyprop-2-enedithioate has a molecular weight of 240.35 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(4-hydroxyphenyl)-3-methoxyprop-2-enedithioate is sourced from PubChem (CID 137274541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).