methyl-[3-(trifluoromethylsulfanyl)propyl]azanide

C5H9F3NS- — CID 155624836

IUPACmethyl-[3-(trifluoromethylsulfanyl)propyl]azanide
SMILESC[N-]CCCSC(F)(F)F
InChIInChI=1S/C5H9F3NS/c1-9-3-2-4-10-5(6,7)8/h2-4H2,1H3/q-1
InChIKeyJQWWSKODJWENGQ-UHFFFAOYSA-N
MW172.19 g/mol
LogP2.63
Rot. Bonds4

About methyl-[3-(trifluoromethylsulfanyl)propyl]azanide

methyl-[3-(trifluoromethylsulfanyl)propyl]azanide (PubChem CID 155624836) has the molecular formula C5H9F3NS- and a molecular weight of 172.19 g/mol. Its IUPAC name is methyl-[3-(trifluoromethylsulfanyl)propyl]azanide.

Molecular Properties

Compound Namemethyl-[3-(trifluoromethylsulfanyl)propyl]azanide
PubChem CID155624836
Molecular FormulaC5H9F3NS-
Molecular Weight172.19 g/mol
Exact Mass172.04
IUPAC Namemethyl-[3-(trifluoromethylsulfanyl)propyl]azanide
SMILESC[N-]CCCSC(F)(F)F
InChIInChI=1S/C5H9F3NS/c1-9-3-2-4-10-5(6,7)8/h2-4H2,1H3/q-1
InChIKeyJQWWSKODJWENGQ-UHFFFAOYSA-N
XLogP2.63
TPSA14.10 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.19
LogP ≤ 52.63
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 methyl-[3-(trifluoromethylsulfanyl)propyl]azanide?
The IUPAC name of methyl-[3-(trifluoromethylsulfanyl)propyl]azanide (CID 155624836) is methyl-[3-(trifluoromethylsulfanyl)propyl]azanide.
What is the SMILES notation for methyl-[3-(trifluoromethylsulfanyl)propyl]azanide?
The canonical SMILES for methyl-[3-(trifluoromethylsulfanyl)propyl]azanide is C[N-]CCCSC(F)(F)F.
What is the InChIKey of methyl-[3-(trifluoromethylsulfanyl)propyl]azanide?
The InChIKey is JQWWSKODJWENGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3NS/c1-9-3-2-4-10-5(6,7)8/h2-4H2,1H3/q-1.
What are the key properties of methyl-[3-(trifluoromethylsulfanyl)propyl]azanide?
methyl-[3-(trifluoromethylsulfanyl)propyl]azanide has a molecular weight of 172.19 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[3-(trifluoromethylsulfanyl)propyl]azanide is sourced from PubChem (CID 155624836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).