6-fluoro-3-propyl-1-sulfanyl-2,3,8,9-tetrahydroazonine

C11H18FNS — CID 91501351

IUPAC6-fluoro-3-propyl-1-sulfanyl-2,3,8,9-tetrahydroazonine
SMILESCCCC1C=CC(F)=CCCN(S)C1
InChIInChI=1S/C11H18FNS/c1-2-4-10-6-7-11(12)5-3-8-13(14)9-10/h5-7,10,14H,2-4,8-9H2,1H3
InChIKeyNCDZXFHOHYNULQ-UHFFFAOYSA-N
MW215.34 g/mol
LogP3.36
Rot. Bonds2

About 6-fluoro-3-propyl-1-sulfanyl-2,3,8,9-tetrahydroazonine

6-fluoro-3-propyl-1-sulfanyl-2,3,8,9-tetrahydroazonine (PubChem CID 91501351) has the molecular formula C11H18FNS and a molecular weight of 215.34 g/mol. Its IUPAC name is 6-fluoro-3-propyl-1-sulfanyl-2,3,8,9-tetrahydroazonine.

Molecular Properties

Compound Name6-fluoro-3-propyl-1-sulfanyl-2,3,8,9-tetrahydroazonine
PubChem CID91501351
Molecular FormulaC11H18FNS
Molecular Weight215.34 g/mol
Exact Mass215.11
IUPAC Name6-fluoro-3-propyl-1-sulfanyl-2,3,8,9-tetrahydroazonine
SMILESCCCC1C=CC(F)=CCCN(S)C1
InChIInChI=1S/C11H18FNS/c1-2-4-10-6-7-11(12)5-3-8-13(14)9-10/h5-7,10,14H,2-4,8-9H2,1H3
InChIKeyNCDZXFHOHYNULQ-UHFFFAOYSA-N
XLogP3.36
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-propyl-1-sulfanyl-2,3,8,9-tetrahydroazonine?
The IUPAC name of 6-fluoro-3-propyl-1-sulfanyl-2,3,8,9-tetrahydroazonine (CID 91501351) is 6-fluoro-3-propyl-1-sulfanyl-2,3,8,9-tetrahydroazonine.
What is the SMILES notation for 6-fluoro-3-propyl-1-sulfanyl-2,3,8,9-tetrahydroazonine?
The canonical SMILES for 6-fluoro-3-propyl-1-sulfanyl-2,3,8,9-tetrahydroazonine is CCCC1C=CC(F)=CCCN(S)C1.
What is the InChIKey of 6-fluoro-3-propyl-1-sulfanyl-2,3,8,9-tetrahydroazonine?
The InChIKey is NCDZXFHOHYNULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18FNS/c1-2-4-10-6-7-11(12)5-3-8-13(14)9-10/h5-7,10,14H,2-4,8-9H2,1H3.
What are the key properties of 6-fluoro-3-propyl-1-sulfanyl-2,3,8,9-tetrahydroazonine?
6-fluoro-3-propyl-1-sulfanyl-2,3,8,9-tetrahydroazonine has a molecular weight of 215.34 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-propyl-1-sulfanyl-2,3,8,9-tetrahydroazonine is sourced from PubChem (CID 91501351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).