methyl 4-[3-(4-methylsulfanylphenyl)prop-2-ynoyl]benzoate

C18H14O3S — CID 11702309

IUPACmethyl 4-[3-(4-methylsulfanylphenyl)prop-2-ynoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)C#Cc2ccc(SC)cc2)cc1
InChIInChI=1S/C18H14O3S/c1-21-18(20)15-8-6-14(7-9-15)17(19)12-5-13-3-10-16(22-2)11-4-13/h3-4,6-11H,1-2H3
InChIKeyJDJGCEXBFLGVJX-UHFFFAOYSA-N
MW310.37 g/mol
LogP3.43
Rot. Bonds3

About methyl 4-[3-(4-methylsulfanylphenyl)prop-2-ynoyl]benzoate

methyl 4-[3-(4-methylsulfanylphenyl)prop-2-ynoyl]benzoate (PubChem CID 11702309) has the molecular formula C18H14O3S and a molecular weight of 310.37 g/mol. Its IUPAC name is methyl 4-[3-(4-methylsulfanylphenyl)prop-2-ynoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(4-methylsulfanylphenyl)prop-2-ynoyl]benzoate
PubChem CID11702309
Molecular FormulaC18H14O3S
Molecular Weight310.37 g/mol
Exact Mass310.07
IUPAC Namemethyl 4-[3-(4-methylsulfanylphenyl)prop-2-ynoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)C#Cc2ccc(SC)cc2)cc1
InChIInChI=1S/C18H14O3S/c1-21-18(20)15-8-6-14(7-9-15)17(19)12-5-13-3-10-16(22-2)11-4-13/h3-4,6-11H,1-2H3
InChIKeyJDJGCEXBFLGVJX-UHFFFAOYSA-N
XLogP3.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-[3,5-bis[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 67068299
methyl 4-(3-trimethylsilylprop-2-ynoyl)benzoate
CID 165344441
methyl 4-buta-1,3-diynylbenzoate
CID 15492919
methyl 4-(2-bromoethynyl)benzoate;propan-2-one
CID 153322482
methyl 4-(3-hydroxybut-1-ynyl)benzoate
CID 23006394
methyl 4-(2-methylsulfonylethynyl)benzoate
CID 175594903
methyl 3-methoxy-4-(4-methylsulfanylbenzoyl)oxybenzoate
CID 18189723
methyl 4-ethynylbenzoate
CID 640163
1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-3-(4-methylsulfanylphenyl)prop-2-yn-1-one
CID 11683048
methyl 4-(2-pyridin-3-ylethynyl)benzoate
CID 15898469
[4-(4-methylsulfanylbenzoyl)oxyphenyl] 4-methylsulfanylbenzoate
CID 132510900
methyl 4-[[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]carbamoyl]benzoate
CID 97416840

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(4-methylsulfanylphenyl)prop-2-ynoyl]benzoate?
The IUPAC name of methyl 4-[3-(4-methylsulfanylphenyl)prop-2-ynoyl]benzoate (CID 11702309) is methyl 4-[3-(4-methylsulfanylphenyl)prop-2-ynoyl]benzoate.
What is the SMILES notation for methyl 4-[3-(4-methylsulfanylphenyl)prop-2-ynoyl]benzoate?
The canonical SMILES for methyl 4-[3-(4-methylsulfanylphenyl)prop-2-ynoyl]benzoate is COC(=O)c1ccc(C(=O)C#Cc2ccc(SC)cc2)cc1.
What is the InChIKey of methyl 4-[3-(4-methylsulfanylphenyl)prop-2-ynoyl]benzoate?
The InChIKey is JDJGCEXBFLGVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O3S/c1-21-18(20)15-8-6-14(7-9-15)17(19)12-5-13-3-10-16(22-2)11-4-13/h3-4,6-11H,1-2H3.
What are the key properties of methyl 4-[3-(4-methylsulfanylphenyl)prop-2-ynoyl]benzoate?
methyl 4-[3-(4-methylsulfanylphenyl)prop-2-ynoyl]benzoate has a molecular weight of 310.37 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(4-methylsulfanylphenyl)prop-2-ynoyl]benzoate is sourced from PubChem (CID 11702309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).