2-[propylsulfanyl(2,2,2-trifluoroethoxy)phosphoryl]sulfanylbutane

C9H18F3O2PS2 — CID 13343966

IUPAC2-[propylsulfanyl(2,2,2-trifluoroethoxy)phosphoryl]sulfanylbutane
SMILESCCCSP(=O)(OCC(F)(F)F)SC(C)CC
InChIInChI=1S/C9H18F3O2PS2/c1-4-6-16-15(13,17-8(3)5-2)14-7-9(10,11)12/h8H,4-7H2,1-3H3
InChIKeyHDAMBCVGHHZFJM-UHFFFAOYSA-N
MW310.34 g/mol
LogP5.35
Rot. Bonds8

About 2-[propylsulfanyl(2,2,2-trifluoroethoxy)phosphoryl]sulfanylbutane

2-[propylsulfanyl(2,2,2-trifluoroethoxy)phosphoryl]sulfanylbutane (PubChem CID 13343966) has the molecular formula C9H18F3O2PS2 and a molecular weight of 310.34 g/mol. Its IUPAC name is 2-[propylsulfanyl(2,2,2-trifluoroethoxy)phosphoryl]sulfanylbutane.

Molecular Properties

Compound Name2-[propylsulfanyl(2,2,2-trifluoroethoxy)phosphoryl]sulfanylbutane
PubChem CID13343966
Molecular FormulaC9H18F3O2PS2
Molecular Weight310.34 g/mol
Exact Mass310.04
IUPAC Name2-[propylsulfanyl(2,2,2-trifluoroethoxy)phosphoryl]sulfanylbutane
SMILESCCCSP(=O)(OCC(F)(F)F)SC(C)CC
InChIInChI=1S/C9H18F3O2PS2/c1-4-6-16-15(13,17-8(3)5-2)14-7-9(10,11)12/h8H,4-7H2,1-3H3
InChIKeyHDAMBCVGHHZFJM-UHFFFAOYSA-N
XLogP5.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.34
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[propylsulfanyl(2,2,2-trifluoroethoxy)phosphoryl]sulfanylbutane 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-[propylsulfanyl(2,2,2-trifluoroethoxy)phosphoryl]sulfanylbutane?
The IUPAC name of 2-[propylsulfanyl(2,2,2-trifluoroethoxy)phosphoryl]sulfanylbutane (CID 13343966) is 2-[propylsulfanyl(2,2,2-trifluoroethoxy)phosphoryl]sulfanylbutane.
What is the SMILES notation for 2-[propylsulfanyl(2,2,2-trifluoroethoxy)phosphoryl]sulfanylbutane?
The canonical SMILES for 2-[propylsulfanyl(2,2,2-trifluoroethoxy)phosphoryl]sulfanylbutane is CCCSP(=O)(OCC(F)(F)F)SC(C)CC.
What is the InChIKey of 2-[propylsulfanyl(2,2,2-trifluoroethoxy)phosphoryl]sulfanylbutane?
The InChIKey is HDAMBCVGHHZFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3O2PS2/c1-4-6-16-15(13,17-8(3)5-2)14-7-9(10,11)12/h8H,4-7H2,1-3H3.
What are the key properties of 2-[propylsulfanyl(2,2,2-trifluoroethoxy)phosphoryl]sulfanylbutane?
2-[propylsulfanyl(2,2,2-trifluoroethoxy)phosphoryl]sulfanylbutane has a molecular weight of 310.34 g/mol, XLogP of 5.35, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[propylsulfanyl(2,2,2-trifluoroethoxy)phosphoryl]sulfanylbutane is sourced from PubChem (CID 13343966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).