4-(3-fluoropropylsulfanyl)-2-methylquinoline

C13H14FNS — CID 154779880

IUPAC4-(3-fluoropropylsulfanyl)-2-methylquinoline
SMILESCc1cc(SCCCF)c2ccccc2n1
InChIInChI=1S/C13H14FNS/c1-10-9-13(16-8-4-7-14)11-5-2-3-6-12(11)15-10/h2-3,5-6,9H,4,7-8H2,1H3
InChIKeyJVKTZZCDKRVEKB-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.99
Rot. Bonds4

About 4-(3-fluoropropylsulfanyl)-2-methylquinoline

4-(3-fluoropropylsulfanyl)-2-methylquinoline (PubChem CID 154779880) has the molecular formula C13H14FNS and a molecular weight of 235.33 g/mol. Its IUPAC name is 4-(3-fluoropropylsulfanyl)-2-methylquinoline.

Molecular Properties

Compound Name4-(3-fluoropropylsulfanyl)-2-methylquinoline
PubChem CID154779880
Molecular FormulaC13H14FNS
Molecular Weight235.33 g/mol
Exact Mass235.08
IUPAC Name4-(3-fluoropropylsulfanyl)-2-methylquinoline
SMILESCc1cc(SCCCF)c2ccccc2n1
InChIInChI=1S/C13H14FNS/c1-10-9-13(16-8-4-7-14)11-5-2-3-6-12(11)15-10/h2-3,5-6,9H,4,7-8H2,1H3
InChIKeyJVKTZZCDKRVEKB-UHFFFAOYSA-N
XLogP3.99
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.99
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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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoropropylsulfanyl)-2-methylquinoline?
The IUPAC name of 4-(3-fluoropropylsulfanyl)-2-methylquinoline (CID 154779880) is 4-(3-fluoropropylsulfanyl)-2-methylquinoline.
What is the SMILES notation for 4-(3-fluoropropylsulfanyl)-2-methylquinoline?
The canonical SMILES for 4-(3-fluoropropylsulfanyl)-2-methylquinoline is Cc1cc(SCCCF)c2ccccc2n1.
What is the InChIKey of 4-(3-fluoropropylsulfanyl)-2-methylquinoline?
The InChIKey is JVKTZZCDKRVEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNS/c1-10-9-13(16-8-4-7-14)11-5-2-3-6-12(11)15-10/h2-3,5-6,9H,4,7-8H2,1H3.
What are the key properties of 4-(3-fluoropropylsulfanyl)-2-methylquinoline?
4-(3-fluoropropylsulfanyl)-2-methylquinoline has a molecular weight of 235.33 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoropropylsulfanyl)-2-methylquinoline is sourced from PubChem (CID 154779880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).