3-(4,4,5,5,5-pentafluoropentylsulfanyl)propan-1-amine

C8H14F5NS — CID 15485804

IUPAC3-(4,4,5,5,5-pentafluoropentylsulfanyl)propan-1-amine
SMILESNCCCSCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C8H14F5NS/c9-7(10,8(11,12)13)3-1-5-15-6-2-4-14/h1-6,14H2
InChIKeyGEBHIVWWRASBBP-UHFFFAOYSA-N
MW251.26 g/mol
LogP3.05
Rot. Bonds7

About 3-(4,4,5,5,5-pentafluoropentylsulfanyl)propan-1-amine

3-(4,4,5,5,5-pentafluoropentylsulfanyl)propan-1-amine (PubChem CID 15485804) has the molecular formula C8H14F5NS and a molecular weight of 251.26 g/mol. Its IUPAC name is 3-(4,4,5,5,5-pentafluoropentylsulfanyl)propan-1-amine.

Molecular Properties

Compound Name3-(4,4,5,5,5-pentafluoropentylsulfanyl)propan-1-amine
PubChem CID15485804
Molecular FormulaC8H14F5NS
Molecular Weight251.26 g/mol
Exact Mass251.08
IUPAC Name3-(4,4,5,5,5-pentafluoropentylsulfanyl)propan-1-amine
SMILESNCCCSCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C8H14F5NS/c9-7(10,8(11,12)13)3-1-5-15-6-2-4-14/h1-6,14H2
InChIKeyGEBHIVWWRASBBP-UHFFFAOYSA-N
XLogP3.05
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4,4,5,5,5-pentafluoropentylsulfanyl)propan-1-amine?
The IUPAC name of 3-(4,4,5,5,5-pentafluoropentylsulfanyl)propan-1-amine (CID 15485804) is 3-(4,4,5,5,5-pentafluoropentylsulfanyl)propan-1-amine.
What is the SMILES notation for 3-(4,4,5,5,5-pentafluoropentylsulfanyl)propan-1-amine?
The canonical SMILES for 3-(4,4,5,5,5-pentafluoropentylsulfanyl)propan-1-amine is NCCCSCCCC(F)(F)C(F)(F)F.
What is the InChIKey of 3-(4,4,5,5,5-pentafluoropentylsulfanyl)propan-1-amine?
The InChIKey is GEBHIVWWRASBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F5NS/c9-7(10,8(11,12)13)3-1-5-15-6-2-4-14/h1-6,14H2.
What are the key properties of 3-(4,4,5,5,5-pentafluoropentylsulfanyl)propan-1-amine?
3-(4,4,5,5,5-pentafluoropentylsulfanyl)propan-1-amine has a molecular weight of 251.26 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4,5,5,5-pentafluoropentylsulfanyl)propan-1-amine is sourced from PubChem (CID 15485804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).