1,1,1-trifluoro-3-(isocyanomethylsulfanyl)propane

C5H6F3NS — CID 59378283

IUPAC1,1,1-trifluoro-3-(isocyanomethylsulfanyl)propane
SMILES[C-]#[N+]CSCCC(F)(F)F
InChIInChI=1S/C5H6F3NS/c1-9-4-10-3-2-5(6,7)8/h2-4H2
InChIKeyRXQBGXJUBCLDFF-UHFFFAOYSA-N
MW169.17 g/mol
LogP2.55
Rot. Bonds3

About 1,1,1-trifluoro-3-(isocyanomethylsulfanyl)propane

1,1,1-trifluoro-3-(isocyanomethylsulfanyl)propane (PubChem CID 59378283) has the molecular formula C5H6F3NS and a molecular weight of 169.17 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(isocyanomethylsulfanyl)propane.

Molecular Properties

Compound Name1,1,1-trifluoro-3-(isocyanomethylsulfanyl)propane
PubChem CID59378283
Molecular FormulaC5H6F3NS
Molecular Weight169.17 g/mol
Exact Mass169.02
IUPAC Name1,1,1-trifluoro-3-(isocyanomethylsulfanyl)propane
SMILES[C-]#[N+]CSCCC(F)(F)F
InChIInChI=1S/C5H6F3NS/c1-9-4-10-3-2-5(6,7)8/h2-4H2
InChIKeyRXQBGXJUBCLDFF-UHFFFAOYSA-N
XLogP2.55
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.17
LogP ≤ 52.55
H-Bond Donors ≤ 50
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'}

Analyze 1,1,1-trifluoro-3-(isocyanomethylsulfanyl)propane with MolForge

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

Launch Full Analysis

Related Compounds

(4,4,4-Trifluorobutyl)thiocyanate
CID 22725685
1,1,1,2,2,3,3,4,4-Nonafluoro-6-(isocyanomethylsulfanyl)hexane
CID 58329694
1,1,1,2-Tetrafluoro-4-(isocyanomethylsulfanyl)-2-(trifluoromethyl)butane
CID 58329723
1,1,1-Trifluoro-4-(isocyanomethylsulfanyl)butane
CID 58329744
1,1,1,2,2-Pentafluoro-4-(isocyanomethylsulfanyl)butane
CID 59378253
Molecular oxygen;1,1,1,2,2-pentafluoro-4-(isocyanomethylsulfanyl)butane
CID 158188513
Molecular oxygen;1,1,1-trifluoro-3-(isocyanomethylsulfanyl)propane
CID 161643716
3,3,3-Trifluoropropylthiocyanate
CID 56604176
1-Isocyano-3-(trifluoromethylsulfanyl)propane
CID 91927137

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-(isocyanomethylsulfanyl)propane?
The IUPAC name of 1,1,1-trifluoro-3-(isocyanomethylsulfanyl)propane (CID 59378283) is 1,1,1-trifluoro-3-(isocyanomethylsulfanyl)propane.
What is the SMILES notation for 1,1,1-trifluoro-3-(isocyanomethylsulfanyl)propane?
The canonical SMILES for 1,1,1-trifluoro-3-(isocyanomethylsulfanyl)propane is [C-]#[N+]CSCCC(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-(isocyanomethylsulfanyl)propane?
The InChIKey is RXQBGXJUBCLDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3NS/c1-9-4-10-3-2-5(6,7)8/h2-4H2.
What are the key properties of 1,1,1-trifluoro-3-(isocyanomethylsulfanyl)propane?
1,1,1-trifluoro-3-(isocyanomethylsulfanyl)propane has a molecular weight of 169.17 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-(isocyanomethylsulfanyl)propane is sourced from PubChem (CID 59378283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).