3-(1-butyl-2-sulfanylidenequinolin-4-yl)oxypropyl 2-methylbutanoate

C21H29NO3S — CID 171454498

IUPAC3-(1-butyl-2-sulfanylidenequinolin-4-yl)oxypropyl 2-methylbutanoate
SMILESCCCCn1c(=S)cc(OCCCOC(=O)C(C)CC)c2ccccc21
InChIInChI=1S/C21H29NO3S/c1-4-6-12-22-18-11-8-7-10-17(18)19(15-20(22)26)24-13-9-14-25-21(23)16(3)5-2/h7-8,10-11,15-16H,4-6,9,12-14H2,1-3H3
InChIKeyGHHCDNOQHBJSCL-UHFFFAOYSA-N
MW375.53 g/mol
LogP5.53
Rot. Bonds10

About 3-(1-butyl-2-sulfanylidenequinolin-4-yl)oxypropyl 2-methylbutanoate

3-(1-butyl-2-sulfanylidenequinolin-4-yl)oxypropyl 2-methylbutanoate (PubChem CID 171454498) has the molecular formula C21H29NO3S and a molecular weight of 375.53 g/mol. Its IUPAC name is 3-(1-butyl-2-sulfanylidenequinolin-4-yl)oxypropyl 2-methylbutanoate.

Molecular Properties

Compound Name3-(1-butyl-2-sulfanylidenequinolin-4-yl)oxypropyl 2-methylbutanoate
PubChem CID171454498
Molecular FormulaC21H29NO3S
Molecular Weight375.53 g/mol
Exact Mass375.19
IUPAC Name3-(1-butyl-2-sulfanylidenequinolin-4-yl)oxypropyl 2-methylbutanoate
SMILESCCCCn1c(=S)cc(OCCCOC(=O)C(C)CC)c2ccccc21
InChIInChI=1S/C21H29NO3S/c1-4-6-12-22-18-11-8-7-10-17(18)19(15-20(22)26)24-13-9-14-25-21(23)16(3)5-2/h7-8,10-11,15-16H,4-6,9,12-14H2,1-3H3
InChIKeyGHHCDNOQHBJSCL-UHFFFAOYSA-N
XLogP5.53
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.53
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-butyl-2-sulfanylidenequinolin-4-yl)oxypropyl 2-methylbutanoate?
The IUPAC name of 3-(1-butyl-2-sulfanylidenequinolin-4-yl)oxypropyl 2-methylbutanoate (CID 171454498) is 3-(1-butyl-2-sulfanylidenequinolin-4-yl)oxypropyl 2-methylbutanoate.
What is the SMILES notation for 3-(1-butyl-2-sulfanylidenequinolin-4-yl)oxypropyl 2-methylbutanoate?
The canonical SMILES for 3-(1-butyl-2-sulfanylidenequinolin-4-yl)oxypropyl 2-methylbutanoate is CCCCn1c(=S)cc(OCCCOC(=O)C(C)CC)c2ccccc21.
What is the InChIKey of 3-(1-butyl-2-sulfanylidenequinolin-4-yl)oxypropyl 2-methylbutanoate?
The InChIKey is GHHCDNOQHBJSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3S/c1-4-6-12-22-18-11-8-7-10-17(18)19(15-20(22)26)24-13-9-14-25-21(23)16(3)5-2/h7-8,10-11,15-16H,4-6,9,12-14H2,1-3H3.
What are the key properties of 3-(1-butyl-2-sulfanylidenequinolin-4-yl)oxypropyl 2-methylbutanoate?
3-(1-butyl-2-sulfanylidenequinolin-4-yl)oxypropyl 2-methylbutanoate has a molecular weight of 375.53 g/mol, XLogP of 5.53, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-butyl-2-sulfanylidenequinolin-4-yl)oxypropyl 2-methylbutanoate is sourced from PubChem (CID 171454498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).