3-(2,2-difluoroethylsulfanyl)propyl-methanidylazanium

C6H13F2NS — CID 155624802

IUPAC3-(2,2-difluoroethylsulfanyl)propyl-methanidylazanium
SMILES[CH2-][NH2+]CCCSCC(F)F
InChIInChI=1S/C6H13F2NS/c1-9-3-2-4-10-5-6(7)8/h6H,1-5,9H2
InChIKeyHWQQNWWHJHHAGX-UHFFFAOYSA-N
MW169.24 g/mol
LogP0.73
Rot. Bonds6

About 3-(2,2-difluoroethylsulfanyl)propyl-methanidylazanium

3-(2,2-difluoroethylsulfanyl)propyl-methanidylazanium (PubChem CID 155624802) has the molecular formula C6H13F2NS and a molecular weight of 169.24 g/mol. Its IUPAC name is 3-(2,2-difluoroethylsulfanyl)propyl-methanidylazanium.

Molecular Properties

Compound Name3-(2,2-difluoroethylsulfanyl)propyl-methanidylazanium
PubChem CID155624802
Molecular FormulaC6H13F2NS
Molecular Weight169.24 g/mol
Exact Mass169.07
IUPAC Name3-(2,2-difluoroethylsulfanyl)propyl-methanidylazanium
SMILES[CH2-][NH2+]CCCSCC(F)F
InChIInChI=1S/C6H13F2NS/c1-9-3-2-4-10-5-6(7)8/h6H,1-5,9H2
InChIKeyHWQQNWWHJHHAGX-UHFFFAOYSA-N
XLogP0.73
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.24
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethylsulfanyl)propyl-methanidylazanium?
The IUPAC name of 3-(2,2-difluoroethylsulfanyl)propyl-methanidylazanium (CID 155624802) is 3-(2,2-difluoroethylsulfanyl)propyl-methanidylazanium.
What is the SMILES notation for 3-(2,2-difluoroethylsulfanyl)propyl-methanidylazanium?
The canonical SMILES for 3-(2,2-difluoroethylsulfanyl)propyl-methanidylazanium is [CH2-][NH2+]CCCSCC(F)F.
What is the InChIKey of 3-(2,2-difluoroethylsulfanyl)propyl-methanidylazanium?
The InChIKey is HWQQNWWHJHHAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13F2NS/c1-9-3-2-4-10-5-6(7)8/h6H,1-5,9H2.
What are the key properties of 3-(2,2-difluoroethylsulfanyl)propyl-methanidylazanium?
3-(2,2-difluoroethylsulfanyl)propyl-methanidylazanium has a molecular weight of 169.24 g/mol, XLogP of 0.73, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethylsulfanyl)propyl-methanidylazanium is sourced from PubChem (CID 155624802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).