1-(3-fluoropropylsulfanyl)butane

C7H15FS — CID 54176528

IUPAC1-(3-fluoropropylsulfanyl)butane
SMILESCCCCSCCCF
InChIInChI=1S/C7H15FS/c1-2-3-6-9-7-4-5-8/h2-7H2,1H3
InChIKeyNEMKNHHMOHTBBC-UHFFFAOYSA-N
MW150.26 g/mol
LogP2.88
Rot. Bonds6

About 1-(3-fluoropropylsulfanyl)butane

1-(3-fluoropropylsulfanyl)butane (PubChem CID 54176528) has the molecular formula C7H15FS and a molecular weight of 150.26 g/mol. Its IUPAC name is 1-(3-fluoropropylsulfanyl)butane.

Molecular Properties

Compound Name1-(3-fluoropropylsulfanyl)butane
PubChem CID54176528
Molecular FormulaC7H15FS
Molecular Weight150.26 g/mol
Exact Mass150.09
IUPAC Name1-(3-fluoropropylsulfanyl)butane
SMILESCCCCSCCCF
InChIInChI=1S/C7H15FS/c1-2-3-6-9-7-4-5-8/h2-7H2,1H3
InChIKeyNEMKNHHMOHTBBC-UHFFFAOYSA-N
XLogP2.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.26
LogP ≤ 52.88
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 1-(3-fluoropropylsulfanyl)butane?
The IUPAC name of 1-(3-fluoropropylsulfanyl)butane (CID 54176528) is 1-(3-fluoropropylsulfanyl)butane.
What is the SMILES notation for 1-(3-fluoropropylsulfanyl)butane?
The canonical SMILES for 1-(3-fluoropropylsulfanyl)butane is CCCCSCCCF.
What is the InChIKey of 1-(3-fluoropropylsulfanyl)butane?
The InChIKey is NEMKNHHMOHTBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15FS/c1-2-3-6-9-7-4-5-8/h2-7H2,1H3.
What are the key properties of 1-(3-fluoropropylsulfanyl)butane?
1-(3-fluoropropylsulfanyl)butane has a molecular weight of 150.26 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoropropylsulfanyl)butane is sourced from PubChem (CID 54176528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).