3-butylsulfanylquinoline

C13H15NS — CID 118174551

IUPAC3-butylsulfanylquinoline
SMILESCCCCSc1cnc2ccccc2c1
InChIInChI=1S/C13H15NS/c1-2-3-8-15-12-9-11-6-4-5-7-13(11)14-10-12/h4-7,9-10H,2-3,8H2,1H3
InChIKeyBWCQSZFPKISQKB-UHFFFAOYSA-N
MW217.34 g/mol
LogP4.13
Rot. Bonds4

About 3-butylsulfanylquinoline

3-butylsulfanylquinoline (PubChem CID 118174551) has the molecular formula C13H15NS and a molecular weight of 217.34 g/mol. Its IUPAC name is 3-butylsulfanylquinoline.

Molecular Properties

Compound Name3-butylsulfanylquinoline
PubChem CID118174551
Molecular FormulaC13H15NS
Molecular Weight217.34 g/mol
Exact Mass217.09
IUPAC Name3-butylsulfanylquinoline
SMILESCCCCSc1cnc2ccccc2c1
InChIInChI=1S/C13H15NS/c1-2-3-8-15-12-9-11-6-4-5-7-13(11)14-10-12/h4-7,9-10H,2-3,8H2,1H3
InChIKeyBWCQSZFPKISQKB-UHFFFAOYSA-N
XLogP4.13
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.34
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-butylsulfanylphenyl)quinoxaline
CID 3040875
3-methylquinoline;pentane
CID 145470784
2-quinolin-3-ylsulfanylacetaldehyde
CID 90732729
3-(3-ethylsulfanylpropoxy)quinoline
CID 102847017
butyl quinoline-3-carboxylate
CID 54753708
acridine;heptane
CID 158562494
1-quinolin-3-ylbutan-1-ol
CID 60924193
1-quinolin-3-ylnonylhydrazine
CID 105286952
1-quinolin-3-yloctan-1-one
CID 114963108
N-heptan-3-ylquinolin-3-amine
CID 63947322
3-(3-ethoxypropyl)quinoline
CID 91801315
4-ethoxy-1-quinolin-3-ylbutan-1-ol
CID 105079383

Frequently Asked Questions

What is the IUPAC name of 3-butylsulfanylquinoline?
The IUPAC name of 3-butylsulfanylquinoline (CID 118174551) is 3-butylsulfanylquinoline.
What is the SMILES notation for 3-butylsulfanylquinoline?
The canonical SMILES for 3-butylsulfanylquinoline is CCCCSc1cnc2ccccc2c1.
What is the InChIKey of 3-butylsulfanylquinoline?
The InChIKey is BWCQSZFPKISQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NS/c1-2-3-8-15-12-9-11-6-4-5-7-13(11)14-10-12/h4-7,9-10H,2-3,8H2,1H3.
What are the key properties of 3-butylsulfanylquinoline?
3-butylsulfanylquinoline has a molecular weight of 217.34 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfanylquinoline is sourced from PubChem (CID 118174551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).