3-fluorobutane-1-thiol

C4H9FS — CID 57270000

IUPAC3-fluorobutane-1-thiol
SMILESCC(F)CCS
InChIInChI=1S/C4H9FS/c1-4(5)2-3-6/h4,6H,2-3H2,1H3
InChIKeyNLGFTMCYBGRNBV-UHFFFAOYSA-N
MW108.18 g/mol
LogP1.66
Rot. Bonds2

About 3-fluorobutane-1-thiol

3-fluorobutane-1-thiol (PubChem CID 57270000) has the molecular formula C4H9FS and a molecular weight of 108.18 g/mol. Its IUPAC name is 3-fluorobutane-1-thiol.

Molecular Properties

Compound Name3-fluorobutane-1-thiol
PubChem CID57270000
Molecular FormulaC4H9FS
Molecular Weight108.18 g/mol
Exact Mass108.04
IUPAC Name3-fluorobutane-1-thiol
SMILESCC(F)CCS
InChIInChI=1S/C4H9FS/c1-4(5)2-3-6/h4,6H,2-3H2,1H3
InChIKeyNLGFTMCYBGRNBV-UHFFFAOYSA-N
XLogP1.66
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.18
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3-fluorobutane-1-thiol?
The IUPAC name of 3-fluorobutane-1-thiol (CID 57270000) is 3-fluorobutane-1-thiol.
What is the SMILES notation for 3-fluorobutane-1-thiol?
The canonical SMILES for 3-fluorobutane-1-thiol is CC(F)CCS.
What is the InChIKey of 3-fluorobutane-1-thiol?
The InChIKey is NLGFTMCYBGRNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9FS/c1-4(5)2-3-6/h4,6H,2-3H2,1H3.
What are the key properties of 3-fluorobutane-1-thiol?
3-fluorobutane-1-thiol has a molecular weight of 108.18 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluorobutane-1-thiol is sourced from PubChem (CID 57270000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).