methyl 4-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]benzoate

C12H14O3S2 — CID 10015977

IUPACmethyl 4-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]benzoate
SMILESCOC(=O)c1ccc(/C=C(\SC)S(C)=O)cc1
InChIInChI=1S/C12H14O3S2/c1-15-12(13)10-6-4-9(5-7-10)8-11(16-2)17(3)14/h4-8H,1-3H3/b11-8+
InChIKeyAFOXJYYRCQCLKO-DHZHZOJOSA-N
MW270.38 g/mol
LogP2.51
Rot. Bonds4

About methyl 4-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]benzoate

methyl 4-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]benzoate (PubChem CID 10015977) has the molecular formula C12H14O3S2 and a molecular weight of 270.38 g/mol. Its IUPAC name is methyl 4-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]benzoate
PubChem CID10015977
Molecular FormulaC12H14O3S2
Molecular Weight270.38 g/mol
Exact Mass270.04
IUPAC Namemethyl 4-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]benzoate
SMILESCOC(=O)c1ccc(/C=C(\SC)S(C)=O)cc1
InChIInChI=1S/C12H14O3S2/c1-15-12(13)10-6-4-9(5-7-10)8-11(16-2)17(3)14/h4-8H,1-3H3/b11-8+
InChIKeyAFOXJYYRCQCLKO-DHZHZOJOSA-N
XLogP2.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 79335128
methyl 4-methylsulfinylbenzoate
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3-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]thiophene
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methyl 4-[4-phenyl-2-(2-phenylethynyl)but-1-en-3-ynyl]benzoate
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4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid
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methyl 4-[2-(chloromethyl)-3-methylbut-1-enyl]benzoate
CID 79335156
methyl 4-[(E)-2-[4-(dimethylamino)phenyl]-2-(4-methoxycarbonylphenyl)ethenyl]benzoate
CID 171662104
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 77432563
methyl 4-[2-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 68977211
methyl 4-[3-bromo-2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate
CID 174581522

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]benzoate?
The IUPAC name of methyl 4-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]benzoate (CID 10015977) is methyl 4-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]benzoate?
The canonical SMILES for methyl 4-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]benzoate is COC(=O)c1ccc(/C=C(\SC)S(C)=O)cc1.
What is the InChIKey of methyl 4-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]benzoate?
The InChIKey is AFOXJYYRCQCLKO-DHZHZOJOSA-N. The full InChI is InChI=1S/C12H14O3S2/c1-15-12(13)10-6-4-9(5-7-10)8-11(16-2)17(3)14/h4-8H,1-3H3/b11-8+.
What are the key properties of methyl 4-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]benzoate?
methyl 4-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]benzoate has a molecular weight of 270.38 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]benzoate is sourced from PubChem (CID 10015977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).