2-[2-(2-oxochromen-4-yl)oxyethylsulfanyl]ethyl 2-methylpropanoate

C17H20O5S — CID 164525341

IUPAC2-[2-(2-oxochromen-4-yl)oxyethylsulfanyl]ethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCSCCOc1cc(=O)oc2ccccc12
InChIInChI=1S/C17H20O5S/c1-12(2)17(19)21-8-10-23-9-7-20-15-11-16(18)22-14-6-4-3-5-13(14)15/h3-6,11-12H,7-10H2,1-2H3
InChIKeyIOESPOUXCYLLNQ-UHFFFAOYSA-N
MW336.41 g/mol
LogP3.10
Rot. Bonds8

About 2-[2-(2-oxochromen-4-yl)oxyethylsulfanyl]ethyl 2-methylpropanoate

2-[2-(2-oxochromen-4-yl)oxyethylsulfanyl]ethyl 2-methylpropanoate (PubChem CID 164525341) has the molecular formula C17H20O5S and a molecular weight of 336.41 g/mol. Its IUPAC name is 2-[2-(2-oxochromen-4-yl)oxyethylsulfanyl]ethyl 2-methylpropanoate.

Molecular Properties

Compound Name2-[2-(2-oxochromen-4-yl)oxyethylsulfanyl]ethyl 2-methylpropanoate
PubChem CID164525341
Molecular FormulaC17H20O5S
Molecular Weight336.41 g/mol
Exact Mass336.10
IUPAC Name2-[2-(2-oxochromen-4-yl)oxyethylsulfanyl]ethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCSCCOc1cc(=O)oc2ccccc12
InChIInChI=1S/C17H20O5S/c1-12(2)17(19)21-8-10-23-9-7-20-15-11-16(18)22-14-6-4-3-5-13(14)15/h3-6,11-12H,7-10H2,1-2H3
InChIKeyIOESPOUXCYLLNQ-UHFFFAOYSA-N
XLogP3.10
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-oxochromen-4-yl)oxyethoxy]ethyl 2-methylpropanoate
CID 167114866
3-(2-oxochromen-4-yl)oxypropyl 2-methylbutanoate
CID 164525443
13-(2-oxochromen-4-yl)oxytridecyl 2-methylbutanoate
CID 171454429
5-(2-oxochromen-4-yl)oxypentyl propanoate
CID 164525276
13-(2-oxochromen-4-yl)oxytridecyl 2-iodopentanoate
CID 167118216
N-[2-(2-oxochromen-4-yl)oxyethyl]acetamide
CID 11311185
4-ethoxychromen-2-one
CID 688703
4-[2-(2-methoxyethoxy)ethoxy]chromen-2-one;2-methylpropanal
CID 164525573
ethyl 2-(2-oxochromen-4-yl)oxypropanoate
CID 5135792
(2-oxochromen-4-yl) 2,2-dichloroacetate
CID 119090067
4-[3-(dimethylamino)propoxy]chromen-2-one;4-hydroxychromen-2-one;hydrochloride
CID 158605000
N-hydroxy-6-(2-oxochromen-4-yl)oxyhexanamide
CID 169095175

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-oxochromen-4-yl)oxyethylsulfanyl]ethyl 2-methylpropanoate?
The IUPAC name of 2-[2-(2-oxochromen-4-yl)oxyethylsulfanyl]ethyl 2-methylpropanoate (CID 164525341) is 2-[2-(2-oxochromen-4-yl)oxyethylsulfanyl]ethyl 2-methylpropanoate.
What is the SMILES notation for 2-[2-(2-oxochromen-4-yl)oxyethylsulfanyl]ethyl 2-methylpropanoate?
The canonical SMILES for 2-[2-(2-oxochromen-4-yl)oxyethylsulfanyl]ethyl 2-methylpropanoate is CC(C)C(=O)OCCSCCOc1cc(=O)oc2ccccc12.
What is the InChIKey of 2-[2-(2-oxochromen-4-yl)oxyethylsulfanyl]ethyl 2-methylpropanoate?
The InChIKey is IOESPOUXCYLLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O5S/c1-12(2)17(19)21-8-10-23-9-7-20-15-11-16(18)22-14-6-4-3-5-13(14)15/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of 2-[2-(2-oxochromen-4-yl)oxyethylsulfanyl]ethyl 2-methylpropanoate?
2-[2-(2-oxochromen-4-yl)oxyethylsulfanyl]ethyl 2-methylpropanoate has a molecular weight of 336.41 g/mol, XLogP of 3.10, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-oxochromen-4-yl)oxyethylsulfanyl]ethyl 2-methylpropanoate is sourced from PubChem (CID 164525341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).