bis[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]methanethione

C15H4F10S3 — CID 132601048

IUPACbis[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]methanethione
SMILESFc1c(F)c(F)c(CSC(=S)SCc2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C15H4F10S3/c16-5-3(6(17)10(21)13(24)9(5)20)1-27-15(26)28-2-4-7(18)11(22)14(25)12(23)8(4)19/h1-2H2
InChIKeyVPABVKIGLNECMN-UHFFFAOYSA-N
MW470.38 g/mol
LogP6.53
Rot. Bonds4

About bis[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]methanethione

bis[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]methanethione (PubChem CID 132601048) has the molecular formula C15H4F10S3 and a molecular weight of 470.38 g/mol. Its IUPAC name is bis[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]methanethione.

Molecular Properties

Compound Namebis[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]methanethione
PubChem CID132601048
Molecular FormulaC15H4F10S3
Molecular Weight470.38 g/mol
Exact Mass469.93
IUPAC Namebis[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]methanethione
SMILESFc1c(F)c(F)c(CSC(=S)SCc2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C15H4F10S3/c16-5-3(6(17)10(21)13(24)9(5)20)1-27-15(26)28-2-4-7(18)11(22)14(25)12(23)8(4)19/h1-2H2
InChIKeyVPABVKIGLNECMN-UHFFFAOYSA-N
XLogP6.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.38
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze bis[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]methanethione 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 bis[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]methanethione?
The IUPAC name of bis[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]methanethione (CID 132601048) is bis[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]methanethione.
What is the SMILES notation for bis[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]methanethione?
The canonical SMILES for bis[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]methanethione is Fc1c(F)c(F)c(CSC(=S)SCc2c(F)c(F)c(F)c(F)c2F)c(F)c1F.
What is the InChIKey of bis[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]methanethione?
The InChIKey is VPABVKIGLNECMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H4F10S3/c16-5-3(6(17)10(21)13(24)9(5)20)1-27-15(26)28-2-4-7(18)11(22)14(25)12(23)8(4)19/h1-2H2.
What are the key properties of bis[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]methanethione?
bis[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]methanethione has a molecular weight of 470.38 g/mol, XLogP of 6.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]methanethione is sourced from PubChem (CID 132601048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).