2-[ethoxy(propylsulfanyl)phosphinothioyl]oxy-4-(trifluoromethyl)xanthene-9-thione

C19H18F3O3PS3 — CID 57089020

IUPAC2-[ethoxy(propylsulfanyl)phosphinothioyl]oxy-4-(trifluoromethyl)xanthene-9-thione
SMILESCCCSP(=S)(OCC)Oc1cc(C(F)(F)F)c2oc3ccccc3c(=S)c2c1
InChIInChI=1S/C19H18F3O3PS3/c1-3-9-29-26(28,23-4-2)25-12-10-14-17(15(11-12)19(20,21)22)24-16-8-6-5-7-13(16)18(14)27/h5-8,10-11H,3-4,9H2,1-2H3
InChIKeyLNGZONGCIWVSGP-UHFFFAOYSA-N
MW478.52 g/mol
LogP8.12
Rot. Bonds7

About 2-[ethoxy(propylsulfanyl)phosphinothioyl]oxy-4-(trifluoromethyl)xanthene-9-thione

2-[ethoxy(propylsulfanyl)phosphinothioyl]oxy-4-(trifluoromethyl)xanthene-9-thione (PubChem CID 57089020) has the molecular formula C19H18F3O3PS3 and a molecular weight of 478.52 g/mol. Its IUPAC name is 2-[ethoxy(propylsulfanyl)phosphinothioyl]oxy-4-(trifluoromethyl)xanthene-9-thione.

Molecular Properties

Compound Name2-[ethoxy(propylsulfanyl)phosphinothioyl]oxy-4-(trifluoromethyl)xanthene-9-thione
PubChem CID57089020
Molecular FormulaC19H18F3O3PS3
Molecular Weight478.52 g/mol
Exact Mass478.01
IUPAC Name2-[ethoxy(propylsulfanyl)phosphinothioyl]oxy-4-(trifluoromethyl)xanthene-9-thione
SMILESCCCSP(=S)(OCC)Oc1cc(C(F)(F)F)c2oc3ccccc3c(=S)c2c1
InChIInChI=1S/C19H18F3O3PS3/c1-3-9-29-26(28,23-4-2)25-12-10-14-17(15(11-12)19(20,21)22)24-16-8-6-5-7-13(16)18(14)27/h5-8,10-11H,3-4,9H2,1-2H3
InChIKeyLNGZONGCIWVSGP-UHFFFAOYSA-N
XLogP8.12
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.52
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[ethoxy(propylsulfanyl)phosphinothioyl]oxy-4-(trifluoromethyl)xanthene-9-thione 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-[ethoxy(propylsulfanyl)phosphinothioyl]oxy-4-(trifluoromethyl)xanthene-9-thione?
The IUPAC name of 2-[ethoxy(propylsulfanyl)phosphinothioyl]oxy-4-(trifluoromethyl)xanthene-9-thione (CID 57089020) is 2-[ethoxy(propylsulfanyl)phosphinothioyl]oxy-4-(trifluoromethyl)xanthene-9-thione.
What is the SMILES notation for 2-[ethoxy(propylsulfanyl)phosphinothioyl]oxy-4-(trifluoromethyl)xanthene-9-thione?
The canonical SMILES for 2-[ethoxy(propylsulfanyl)phosphinothioyl]oxy-4-(trifluoromethyl)xanthene-9-thione is CCCSP(=S)(OCC)Oc1cc(C(F)(F)F)c2oc3ccccc3c(=S)c2c1.
What is the InChIKey of 2-[ethoxy(propylsulfanyl)phosphinothioyl]oxy-4-(trifluoromethyl)xanthene-9-thione?
The InChIKey is LNGZONGCIWVSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3O3PS3/c1-3-9-29-26(28,23-4-2)25-12-10-14-17(15(11-12)19(20,21)22)24-16-8-6-5-7-13(16)18(14)27/h5-8,10-11H,3-4,9H2,1-2H3.
What are the key properties of 2-[ethoxy(propylsulfanyl)phosphinothioyl]oxy-4-(trifluoromethyl)xanthene-9-thione?
2-[ethoxy(propylsulfanyl)phosphinothioyl]oxy-4-(trifluoromethyl)xanthene-9-thione has a molecular weight of 478.52 g/mol, XLogP of 8.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethoxy(propylsulfanyl)phosphinothioyl]oxy-4-(trifluoromethyl)xanthene-9-thione is sourced from PubChem (CID 57089020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).