1-(fluoromethylsulfanyl)butane

C5H11FS — CID 122581356

IUPAC1-(fluoromethylsulfanyl)butane
SMILESCCCCSCF
InChIInChI=1S/C5H11FS/c1-2-3-4-7-5-6/h2-5H2,1H3
InChIKeyDVIAAPYBTWFNGM-UHFFFAOYSA-N
MW122.21 g/mol
LogP2.45
Rot. Bonds4

About 1-(fluoromethylsulfanyl)butane

1-(fluoromethylsulfanyl)butane (PubChem CID 122581356) has the molecular formula C5H11FS and a molecular weight of 122.21 g/mol. Its IUPAC name is 1-(fluoromethylsulfanyl)butane.

Molecular Properties

Compound Name1-(fluoromethylsulfanyl)butane
PubChem CID122581356
Molecular FormulaC5H11FS
Molecular Weight122.21 g/mol
Exact Mass122.06
IUPAC Name1-(fluoromethylsulfanyl)butane
SMILESCCCCSCF
InChIInChI=1S/C5H11FS/c1-2-3-4-7-5-6/h2-5H2,1H3
InChIKeyDVIAAPYBTWFNGM-UHFFFAOYSA-N
XLogP2.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.21
LogP ≤ 52.45
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-(fluoromethylsulfanyl)butane?
The IUPAC name of 1-(fluoromethylsulfanyl)butane (CID 122581356) is 1-(fluoromethylsulfanyl)butane.
What is the SMILES notation for 1-(fluoromethylsulfanyl)butane?
The canonical SMILES for 1-(fluoromethylsulfanyl)butane is CCCCSCF.
What is the InChIKey of 1-(fluoromethylsulfanyl)butane?
The InChIKey is DVIAAPYBTWFNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11FS/c1-2-3-4-7-5-6/h2-5H2,1H3.
What are the key properties of 1-(fluoromethylsulfanyl)butane?
1-(fluoromethylsulfanyl)butane has a molecular weight of 122.21 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(fluoromethylsulfanyl)butane is sourced from PubChem (CID 122581356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).