3-butylsulfanyl-1-fluoro-7-propylnaphthalene

C17H21FS — CID 58719083

IUPAC3-butylsulfanyl-1-fluoro-7-propylnaphthalene
SMILESCCCCSc1cc(F)c2cc(CCC)ccc2c1
InChIInChI=1S/C17H21FS/c1-3-5-9-19-15-11-14-8-7-13(6-4-2)10-16(14)17(18)12-15/h7-8,10-12H,3-6,9H2,1-2H3
InChIKeyBCQJHQIMMLRITC-UHFFFAOYSA-N
MW276.42 g/mol
LogP5.82
Rot. Bonds6

About 3-butylsulfanyl-1-fluoro-7-propylnaphthalene

3-butylsulfanyl-1-fluoro-7-propylnaphthalene (PubChem CID 58719083) has the molecular formula C17H21FS and a molecular weight of 276.42 g/mol. Its IUPAC name is 3-butylsulfanyl-1-fluoro-7-propylnaphthalene.

Molecular Properties

Compound Name3-butylsulfanyl-1-fluoro-7-propylnaphthalene
PubChem CID58719083
Molecular FormulaC17H21FS
Molecular Weight276.42 g/mol
Exact Mass276.13
IUPAC Name3-butylsulfanyl-1-fluoro-7-propylnaphthalene
SMILESCCCCSc1cc(F)c2cc(CCC)ccc2c1
InChIInChI=1S/C17H21FS/c1-3-5-9-19-15-11-14-8-7-13(6-4-2)10-16(14)17(18)12-15/h7-8,10-12H,3-6,9H2,1-2H3
InChIKeyBCQJHQIMMLRITC-UHFFFAOYSA-N
XLogP5.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.42
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-butylsulfanyl-1-fluoro-7-propylnaphthalene?
The IUPAC name of 3-butylsulfanyl-1-fluoro-7-propylnaphthalene (CID 58719083) is 3-butylsulfanyl-1-fluoro-7-propylnaphthalene.
What is the SMILES notation for 3-butylsulfanyl-1-fluoro-7-propylnaphthalene?
The canonical SMILES for 3-butylsulfanyl-1-fluoro-7-propylnaphthalene is CCCCSc1cc(F)c2cc(CCC)ccc2c1.
What is the InChIKey of 3-butylsulfanyl-1-fluoro-7-propylnaphthalene?
The InChIKey is BCQJHQIMMLRITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FS/c1-3-5-9-19-15-11-14-8-7-13(6-4-2)10-16(14)17(18)12-15/h7-8,10-12H,3-6,9H2,1-2H3.
What are the key properties of 3-butylsulfanyl-1-fluoro-7-propylnaphthalene?
3-butylsulfanyl-1-fluoro-7-propylnaphthalene has a molecular weight of 276.42 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfanyl-1-fluoro-7-propylnaphthalene is sourced from PubChem (CID 58719083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).