1-(2-fluoroethylsulfanyl)-3-propoxypropane

C8H17FOS — CID 59366547

IUPAC1-(2-fluoroethylsulfanyl)-3-propoxypropane
SMILESCCCOCCCSCCF
InChIInChI=1S/C8H17FOS/c1-2-5-10-6-3-7-11-8-4-9/h2-8H2,1H3
InChIKeyFTWQRRJJZAYFNI-UHFFFAOYSA-N
MW180.29 g/mol
LogP2.51
Rot. Bonds8

About 1-(2-fluoroethylsulfanyl)-3-propoxypropane

1-(2-fluoroethylsulfanyl)-3-propoxypropane (PubChem CID 59366547) has the molecular formula C8H17FOS and a molecular weight of 180.29 g/mol. Its IUPAC name is 1-(2-fluoroethylsulfanyl)-3-propoxypropane.

Molecular Properties

Compound Name1-(2-fluoroethylsulfanyl)-3-propoxypropane
PubChem CID59366547
Molecular FormulaC8H17FOS
Molecular Weight180.29 g/mol
Exact Mass180.10
IUPAC Name1-(2-fluoroethylsulfanyl)-3-propoxypropane
SMILESCCCOCCCSCCF
InChIInChI=1S/C8H17FOS/c1-2-5-10-6-3-7-11-8-4-9/h2-8H2,1H3
InChIKeyFTWQRRJJZAYFNI-UHFFFAOYSA-N
XLogP2.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(2-fluoroethylsulfanyl)-3-propoxypropane?
The IUPAC name of 1-(2-fluoroethylsulfanyl)-3-propoxypropane (CID 59366547) is 1-(2-fluoroethylsulfanyl)-3-propoxypropane.
What is the SMILES notation for 1-(2-fluoroethylsulfanyl)-3-propoxypropane?
The canonical SMILES for 1-(2-fluoroethylsulfanyl)-3-propoxypropane is CCCOCCCSCCF.
What is the InChIKey of 1-(2-fluoroethylsulfanyl)-3-propoxypropane?
The InChIKey is FTWQRRJJZAYFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17FOS/c1-2-5-10-6-3-7-11-8-4-9/h2-8H2,1H3.
What are the key properties of 1-(2-fluoroethylsulfanyl)-3-propoxypropane?
1-(2-fluoroethylsulfanyl)-3-propoxypropane has a molecular weight of 180.29 g/mol, XLogP of 2.51, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoroethylsulfanyl)-3-propoxypropane is sourced from PubChem (CID 59366547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).