methyl 4-[2-(3-formyl-4-methoxy-4-oxobutyl)sulfanylethyl]benzoate

C16H20O5S — CID 54516287

IUPACmethyl 4-[2-(3-formyl-4-methoxy-4-oxobutyl)sulfanylethyl]benzoate
SMILESCOC(=O)c1ccc(CCSCCC(C=O)C(=O)OC)cc1
InChIInChI=1S/C16H20O5S/c1-20-15(18)13-5-3-12(4-6-13)7-9-22-10-8-14(11-17)16(19)21-2/h3-6,11,14H,7-10H2,1-2H3
InChIKeyYMQHGPQSOKUPDB-UHFFFAOYSA-N
MW324.40 g/mol
LogP2.13
Rot. Bonds9

About methyl 4-[2-(3-formyl-4-methoxy-4-oxobutyl)sulfanylethyl]benzoate

methyl 4-[2-(3-formyl-4-methoxy-4-oxobutyl)sulfanylethyl]benzoate (PubChem CID 54516287) has the molecular formula C16H20O5S and a molecular weight of 324.40 g/mol. Its IUPAC name is methyl 4-[2-(3-formyl-4-methoxy-4-oxobutyl)sulfanylethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(3-formyl-4-methoxy-4-oxobutyl)sulfanylethyl]benzoate
PubChem CID54516287
Molecular FormulaC16H20O5S
Molecular Weight324.40 g/mol
Exact Mass324.10
IUPAC Namemethyl 4-[2-(3-formyl-4-methoxy-4-oxobutyl)sulfanylethyl]benzoate
SMILESCOC(=O)c1ccc(CCSCCC(C=O)C(=O)OC)cc1
InChIInChI=1S/C16H20O5S/c1-20-15(18)13-5-3-12(4-6-13)7-9-22-10-8-14(11-17)16(19)21-2/h3-6,11,14H,7-10H2,1-2H3
InChIKeyYMQHGPQSOKUPDB-UHFFFAOYSA-N
XLogP2.13
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
methyl 4-(2-methyl-3-oxopropyl)benzoate
CID 71336358
methyl 4-[3-(4-fluorophenyl)propyl]benzoate
CID 58531347
3-(4-methoxycarbonylphenyl)propanoic acid
CID 22716688
3-(4-methoxycarbonylphenyl)propylazanium
CID 154715672
methyl 4-[(Z)-but-2-enyl]benzoate
CID 102391629
methyl 4-[(2R)-2-aminopropyl]benzoate
CID 22823241
2-(4-methoxycarbonylphenyl)ethanesulfonic acid
CID 46835733
methyl 4-[4-(4-propylphenyl)phenyl]benzoate
CID 142331537
methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoate
CID 122389859
2-amino-3-[(4-methoxycarbonylphenyl)methylsulfanyl]propanoic acid
CID 43085414
methyl 4-[2-(2,2-diethoxyethylamino)ethyl]benzoate
CID 22098426

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3-formyl-4-methoxy-4-oxobutyl)sulfanylethyl]benzoate?
The IUPAC name of methyl 4-[2-(3-formyl-4-methoxy-4-oxobutyl)sulfanylethyl]benzoate (CID 54516287) is methyl 4-[2-(3-formyl-4-methoxy-4-oxobutyl)sulfanylethyl]benzoate.
What is the SMILES notation for methyl 4-[2-(3-formyl-4-methoxy-4-oxobutyl)sulfanylethyl]benzoate?
The canonical SMILES for methyl 4-[2-(3-formyl-4-methoxy-4-oxobutyl)sulfanylethyl]benzoate is COC(=O)c1ccc(CCSCCC(C=O)C(=O)OC)cc1.
What is the InChIKey of methyl 4-[2-(3-formyl-4-methoxy-4-oxobutyl)sulfanylethyl]benzoate?
The InChIKey is YMQHGPQSOKUPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O5S/c1-20-15(18)13-5-3-12(4-6-13)7-9-22-10-8-14(11-17)16(19)21-2/h3-6,11,14H,7-10H2,1-2H3.
What are the key properties of methyl 4-[2-(3-formyl-4-methoxy-4-oxobutyl)sulfanylethyl]benzoate?
methyl 4-[2-(3-formyl-4-methoxy-4-oxobutyl)sulfanylethyl]benzoate has a molecular weight of 324.40 g/mol, XLogP of 2.13, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3-formyl-4-methoxy-4-oxobutyl)sulfanylethyl]benzoate is sourced from PubChem (CID 54516287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).