(2,2-difluoro-3-methylsulfanyl-3-sulfanylidenepropyl)azanium

C4H8F2NS2+ — CID 134855206

IUPAC(2,2-difluoro-3-methylsulfanyl-3-sulfanylidenepropyl)azanium
SMILESCSC(=S)C(F)(F)C[NH3+]
InChIInChI=1S/C4H7F2NS2/c1-9-3(8)4(5,6)2-7/h2,7H2,1H3/p+1
InChIKeyQRZRZCZBEUBYSR-UHFFFAOYSA-O
MW172.25 g/mol
LogP0.55
Rot. Bonds2

About (2,2-difluoro-3-methylsulfanyl-3-sulfanylidenepropyl)azanium

(2,2-difluoro-3-methylsulfanyl-3-sulfanylidenepropyl)azanium (PubChem CID 134855206) has the molecular formula C4H8F2NS2+ and a molecular weight of 172.25 g/mol. Its IUPAC name is (2,2-difluoro-3-methylsulfanyl-3-sulfanylidenepropyl)azanium.

Molecular Properties

Compound Name(2,2-difluoro-3-methylsulfanyl-3-sulfanylidenepropyl)azanium
PubChem CID134855206
Molecular FormulaC4H8F2NS2+
Molecular Weight172.25 g/mol
Exact Mass172.01
IUPAC Name(2,2-difluoro-3-methylsulfanyl-3-sulfanylidenepropyl)azanium
SMILESCSC(=S)C(F)(F)C[NH3+]
InChIInChI=1S/C4H7F2NS2/c1-9-3(8)4(5,6)2-7/h2,7H2,1H3/p+1
InChIKeyQRZRZCZBEUBYSR-UHFFFAOYSA-O
XLogP0.55
TPSA27.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2,2-difluoro-3-methylsulfanyl-3-sulfanylidenepropyl)azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,2-difluoro-3-methylsulfanyl-3-sulfanylidenepropyl)azanium?
The IUPAC name of (2,2-difluoro-3-methylsulfanyl-3-sulfanylidenepropyl)azanium (CID 134855206) is (2,2-difluoro-3-methylsulfanyl-3-sulfanylidenepropyl)azanium.
What is the SMILES notation for (2,2-difluoro-3-methylsulfanyl-3-sulfanylidenepropyl)azanium?
The canonical SMILES for (2,2-difluoro-3-methylsulfanyl-3-sulfanylidenepropyl)azanium is CSC(=S)C(F)(F)C[NH3+].
What is the InChIKey of (2,2-difluoro-3-methylsulfanyl-3-sulfanylidenepropyl)azanium?
The InChIKey is QRZRZCZBEUBYSR-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H7F2NS2/c1-9-3(8)4(5,6)2-7/h2,7H2,1H3/p+1.
What are the key properties of (2,2-difluoro-3-methylsulfanyl-3-sulfanylidenepropyl)azanium?
(2,2-difluoro-3-methylsulfanyl-3-sulfanylidenepropyl)azanium has a molecular weight of 172.25 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluoro-3-methylsulfanyl-3-sulfanylidenepropyl)azanium is sourced from PubChem (CID 134855206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).