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

C6H12F2NS- — CID 155624803

IUPAC3-(2,2-difluoroethylsulfanyl)propyl-methylazanide
SMILESC[N-]CCCSCC(F)F
InChIInChI=1S/C6H12F2NS/c1-9-3-2-4-10-5-6(7)8/h6H,2-5H2,1H3/q-1
InChIKeyZREPLVJNAQJYAT-UHFFFAOYSA-N
MW168.23 g/mol
LogP2.38
Rot. Bonds6

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

3-(2,2-difluoroethylsulfanyl)propyl-methylazanide (PubChem CID 155624803) has the molecular formula C6H12F2NS- and a molecular weight of 168.23 g/mol. Its IUPAC name is 3-(2,2-difluoroethylsulfanyl)propyl-methylazanide.

Molecular Properties

Compound Name3-(2,2-difluoroethylsulfanyl)propyl-methylazanide
PubChem CID155624803
Molecular FormulaC6H12F2NS-
Molecular Weight168.23 g/mol
Exact Mass168.07
IUPAC Name3-(2,2-difluoroethylsulfanyl)propyl-methylazanide
SMILESC[N-]CCCSCC(F)F
InChIInChI=1S/C6H12F2NS/c1-9-3-2-4-10-5-6(7)8/h6H,2-5H2,1H3/q-1
InChIKeyZREPLVJNAQJYAT-UHFFFAOYSA-N
XLogP2.38
TPSA14.10 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.23
LogP ≤ 52.38
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 3-(2,2-difluoroethylsulfanyl)propyl-methylazanide?
The IUPAC name of 3-(2,2-difluoroethylsulfanyl)propyl-methylazanide (CID 155624803) is 3-(2,2-difluoroethylsulfanyl)propyl-methylazanide.
What is the SMILES notation for 3-(2,2-difluoroethylsulfanyl)propyl-methylazanide?
The canonical SMILES for 3-(2,2-difluoroethylsulfanyl)propyl-methylazanide is C[N-]CCCSCC(F)F.
What is the InChIKey of 3-(2,2-difluoroethylsulfanyl)propyl-methylazanide?
The InChIKey is ZREPLVJNAQJYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F2NS/c1-9-3-2-4-10-5-6(7)8/h6H,2-5H2,1H3/q-1.
What are the key properties of 3-(2,2-difluoroethylsulfanyl)propyl-methylazanide?
3-(2,2-difluoroethylsulfanyl)propyl-methylazanide has a molecular weight of 168.23 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethylsulfanyl)propyl-methylazanide is sourced from PubChem (CID 155624803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).