butyl 5-(2-hydroxy-3-methylsulfanylpropoxy)-4-oxochromene-2-carboxylate

C18H22O6S — CID 54397660

IUPACbutyl 5-(2-hydroxy-3-methylsulfanylpropoxy)-4-oxochromene-2-carboxylate
SMILESCCCCOC(=O)c1cc(=O)c2c(OCC(O)CSC)cccc2o1
InChIInChI=1S/C18H22O6S/c1-3-4-8-22-18(21)16-9-13(20)17-14(6-5-7-15(17)24-16)23-10-12(19)11-25-2/h5-7,9,12,19H,3-4,8,10-11H2,1-2H3
InChIKeyVLDWZALYRQMYIC-UHFFFAOYSA-N
MW366.44 g/mol
LogP2.85
Rot. Bonds9

About butyl 5-(2-hydroxy-3-methylsulfanylpropoxy)-4-oxochromene-2-carboxylate

butyl 5-(2-hydroxy-3-methylsulfanylpropoxy)-4-oxochromene-2-carboxylate (PubChem CID 54397660) has the molecular formula C18H22O6S and a molecular weight of 366.44 g/mol. Its IUPAC name is butyl 5-(2-hydroxy-3-methylsulfanylpropoxy)-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Namebutyl 5-(2-hydroxy-3-methylsulfanylpropoxy)-4-oxochromene-2-carboxylate
PubChem CID54397660
Molecular FormulaC18H22O6S
Molecular Weight366.44 g/mol
Exact Mass366.11
IUPAC Namebutyl 5-(2-hydroxy-3-methylsulfanylpropoxy)-4-oxochromene-2-carboxylate
SMILESCCCCOC(=O)c1cc(=O)c2c(OCC(O)CSC)cccc2o1
InChIInChI=1S/C18H22O6S/c1-3-4-8-22-18(21)16-9-13(20)17-14(6-5-7-15(17)24-16)23-10-12(19)11-25-2/h5-7,9,12,19H,3-4,8,10-11H2,1-2H3
InChIKeyVLDWZALYRQMYIC-UHFFFAOYSA-N
XLogP2.85
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 5-(2-hydroxy-3-methylsulfanylpropoxy)-4-oxochromene-2-carboxylate?
The IUPAC name of butyl 5-(2-hydroxy-3-methylsulfanylpropoxy)-4-oxochromene-2-carboxylate (CID 54397660) is butyl 5-(2-hydroxy-3-methylsulfanylpropoxy)-4-oxochromene-2-carboxylate.
What is the SMILES notation for butyl 5-(2-hydroxy-3-methylsulfanylpropoxy)-4-oxochromene-2-carboxylate?
The canonical SMILES for butyl 5-(2-hydroxy-3-methylsulfanylpropoxy)-4-oxochromene-2-carboxylate is CCCCOC(=O)c1cc(=O)c2c(OCC(O)CSC)cccc2o1.
What is the InChIKey of butyl 5-(2-hydroxy-3-methylsulfanylpropoxy)-4-oxochromene-2-carboxylate?
The InChIKey is VLDWZALYRQMYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O6S/c1-3-4-8-22-18(21)16-9-13(20)17-14(6-5-7-15(17)24-16)23-10-12(19)11-25-2/h5-7,9,12,19H,3-4,8,10-11H2,1-2H3.
What are the key properties of butyl 5-(2-hydroxy-3-methylsulfanylpropoxy)-4-oxochromene-2-carboxylate?
butyl 5-(2-hydroxy-3-methylsulfanylpropoxy)-4-oxochromene-2-carboxylate has a molecular weight of 366.44 g/mol, XLogP of 2.85, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-(2-hydroxy-3-methylsulfanylpropoxy)-4-oxochromene-2-carboxylate is sourced from PubChem (CID 54397660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).