sodium 5-(3-methylbutoxy)-4-oxo-8-propylthiochromene-2-carboxylate

C18H21NaO4S — CID 131710143

IUPACsodium 5-(3-methylbutoxy)-4-oxo-8-propylthiochromene-2-carboxylate
SMILESCCCc1ccc(OCCC(C)C)c2c(=O)cc(C(=O)[O-])sc12.[Na+]
InChIInChI=1S/C18H22O4S.Na/c1-4-5-12-6-7-14(22-9-8-11(2)3)16-13(19)10-15(18(20)21)23-17(12)16;/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,20,21);/q;+1/p-1
InChIKeyGELUDZYBBAGNJH-UHFFFAOYSA-M
MW356.42 g/mol
LogP0.01
Rot. Bonds7

About sodium 5-(3-methylbutoxy)-4-oxo-8-propylthiochromene-2-carboxylate

sodium 5-(3-methylbutoxy)-4-oxo-8-propylthiochromene-2-carboxylate (PubChem CID 131710143) has the molecular formula C18H21NaO4S and a molecular weight of 356.42 g/mol. Its IUPAC name is sodium 5-(3-methylbutoxy)-4-oxo-8-propylthiochromene-2-carboxylate.

Molecular Properties

Compound Namesodium 5-(3-methylbutoxy)-4-oxo-8-propylthiochromene-2-carboxylate
PubChem CID131710143
Molecular FormulaC18H21NaO4S
Molecular Weight356.42 g/mol
Exact Mass356.11
IUPAC Namesodium 5-(3-methylbutoxy)-4-oxo-8-propylthiochromene-2-carboxylate
SMILESCCCc1ccc(OCCC(C)C)c2c(=O)cc(C(=O)[O-])sc12.[Na+]
InChIInChI=1S/C18H22O4S.Na/c1-4-5-12-6-7-14(22-9-8-11(2)3)16-13(19)10-15(18(20)21)23-17(12)16;/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,20,21);/q;+1/p-1
InChIKeyGELUDZYBBAGNJH-UHFFFAOYSA-M
XLogP0.01
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

sodium 1-ethyl-5-(2-hydroxypropoxy)-4-oxo-8-propylquinoline-2-carboxylate
CID 70515814
ethanamine;bis(5-(3-methylbutoxy)-4-oxo-8-prop-2-enylchromene-2-carboxylic acid);hydrate
CID 131710146
[5-(2-hydroxypropoxy)-4-oxo-8-propylchromen-2-yl] hydrogen carbonate
CID 70577844
sodium 5-(2-hydroxypropoxy)-7-methyl-4-oxo-8-propylchromene-2-carboxylate
CID 70514749
N-butan-2-yl-3-methoxy-N-methyl-4-(3-methylbutoxy)benzamide
CID 75872470
2-[4-(3-methylbutoxy)phenyl]acetate
CID 6947053
1-[3-methyl-4-(3-methylbutoxy)phenyl]ethanone
CID 91636342
1-butoxy-2,3-difluoro-4-(3-methylbutoxy)benzene
CID 170380825
2-propoxy-5-propyl-7-oxabicyclo[4.1.0]hepta-1,3,5-triene
CID 154277902
3-propoxy-4-propylphenol
CID 22123839
5-(3-methylbutoxy)-8-prop-2-enyl-2-(2H-tetrazol-5-yl)chromen-4-one
CID 21392603
1-[5-amino-2-(3-methylbutoxy)phenyl]ethanone
CID 116540998

Frequently Asked Questions

What is the IUPAC name of sodium 5-(3-methylbutoxy)-4-oxo-8-propylthiochromene-2-carboxylate?
The IUPAC name of sodium 5-(3-methylbutoxy)-4-oxo-8-propylthiochromene-2-carboxylate (CID 131710143) is sodium 5-(3-methylbutoxy)-4-oxo-8-propylthiochromene-2-carboxylate.
What is the SMILES notation for sodium 5-(3-methylbutoxy)-4-oxo-8-propylthiochromene-2-carboxylate?
The canonical SMILES for sodium 5-(3-methylbutoxy)-4-oxo-8-propylthiochromene-2-carboxylate is CCCc1ccc(OCCC(C)C)c2c(=O)cc(C(=O)[O-])sc12.[Na+].
What is the InChIKey of sodium 5-(3-methylbutoxy)-4-oxo-8-propylthiochromene-2-carboxylate?
The InChIKey is GELUDZYBBAGNJH-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H22O4S.Na/c1-4-5-12-6-7-14(22-9-8-11(2)3)16-13(19)10-15(18(20)21)23-17(12)16;/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,20,21);/q;+1/p-1.
What are the key properties of sodium 5-(3-methylbutoxy)-4-oxo-8-propylthiochromene-2-carboxylate?
sodium 5-(3-methylbutoxy)-4-oxo-8-propylthiochromene-2-carboxylate has a molecular weight of 356.42 g/mol, XLogP of 0.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-(3-methylbutoxy)-4-oxo-8-propylthiochromene-2-carboxylate is sourced from PubChem (CID 131710143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).