7-butylsulfanyl-8-methyl-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

C15H17NO3S — CID 2942078

IUPAC7-butylsulfanyl-8-methyl-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESCCCCSc1c(C)c2cc3c(cc2[nH]c1=O)OCO3
InChIInChI=1S/C15H17NO3S/c1-3-4-5-20-14-9(2)10-6-12-13(19-8-18-12)7-11(10)16-15(14)17/h6-7H,3-5,8H2,1-2H3,(H,16,17)
InChIKeyKINIFUNCIUQZIE-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.46
Rot. Bonds4

About 7-butylsulfanyl-8-methyl-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

7-butylsulfanyl-8-methyl-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (PubChem CID 2942078) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 7-butylsulfanyl-8-methyl-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

Molecular Properties

Compound Name7-butylsulfanyl-8-methyl-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
PubChem CID2942078
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name7-butylsulfanyl-8-methyl-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESCCCCSc1c(C)c2cc3c(cc2[nH]c1=O)OCO3
InChIInChI=1S/C15H17NO3S/c1-3-4-5-20-14-9(2)10-6-12-13(19-8-18-12)7-11(10)16-15(14)17/h6-7H,3-5,8H2,1-2H3,(H,16,17)
InChIKeyKINIFUNCIUQZIE-UHFFFAOYSA-N
XLogP3.46
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 7-butylsulfanyl-8-methyl-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The IUPAC name of 7-butylsulfanyl-8-methyl-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (CID 2942078) is 7-butylsulfanyl-8-methyl-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.
What is the SMILES notation for 7-butylsulfanyl-8-methyl-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The canonical SMILES for 7-butylsulfanyl-8-methyl-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is CCCCSc1c(C)c2cc3c(cc2[nH]c1=O)OCO3.
What is the InChIKey of 7-butylsulfanyl-8-methyl-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The InChIKey is KINIFUNCIUQZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-3-4-5-20-14-9(2)10-6-12-13(19-8-18-12)7-11(10)16-15(14)17/h6-7H,3-5,8H2,1-2H3,(H,16,17).
What are the key properties of 7-butylsulfanyl-8-methyl-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
7-butylsulfanyl-8-methyl-5H-[1,3]dioxolo[4,5-g]quinolin-6-one has a molecular weight of 291.37 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butylsulfanyl-8-methyl-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is sourced from PubChem (CID 2942078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).