O-(2,3,4,5,6-pentafluorophenyl) chloromethanethioate

C7ClF5OS — CID 5214725

IUPACO-(2,3,4,5,6-pentafluorophenyl) chloromethanethioate
SMILESFc1c(F)c(F)c(OC(=S)Cl)c(F)c1F
InChIInChI=1S/C7ClF5OS/c8-7(15)14-6-4(12)2(10)1(9)3(11)5(6)13
InChIKeyDKFQHZNKNWNZCO-UHFFFAOYSA-N
MW262.59 g/mol
LogP3.28
Rot. Bonds1

About O-(2,3,4,5,6-pentafluorophenyl) chloromethanethioate

O-(2,3,4,5,6-pentafluorophenyl) chloromethanethioate (PubChem CID 5214725) has the molecular formula C7ClF5OS and a molecular weight of 262.59 g/mol. Its IUPAC name is O-(2,3,4,5,6-pentafluorophenyl) chloromethanethioate.

Molecular Properties

Compound NameO-(2,3,4,5,6-pentafluorophenyl) chloromethanethioate
PubChem CID5214725
Molecular FormulaC7ClF5OS
Molecular Weight262.59 g/mol
Exact Mass261.93
IUPAC NameO-(2,3,4,5,6-pentafluorophenyl) chloromethanethioate
SMILESFc1c(F)c(F)c(OC(=S)Cl)c(F)c1F
InChIInChI=1S/C7ClF5OS/c8-7(15)14-6-4(12)2(10)1(9)3(11)5(6)13
InChIKeyDKFQHZNKNWNZCO-UHFFFAOYSA-N
XLogP3.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.59
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 O-(2,3,4,5,6-pentafluorophenyl) chloromethanethioate 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 O-(2,3,4,5,6-pentafluorophenyl) chloromethanethioate?
The IUPAC name of O-(2,3,4,5,6-pentafluorophenyl) chloromethanethioate (CID 5214725) is O-(2,3,4,5,6-pentafluorophenyl) chloromethanethioate.
What is the SMILES notation for O-(2,3,4,5,6-pentafluorophenyl) chloromethanethioate?
The canonical SMILES for O-(2,3,4,5,6-pentafluorophenyl) chloromethanethioate is Fc1c(F)c(F)c(OC(=S)Cl)c(F)c1F.
What is the InChIKey of O-(2,3,4,5,6-pentafluorophenyl) chloromethanethioate?
The InChIKey is DKFQHZNKNWNZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7ClF5OS/c8-7(15)14-6-4(12)2(10)1(9)3(11)5(6)13.
What are the key properties of O-(2,3,4,5,6-pentafluorophenyl) chloromethanethioate?
O-(2,3,4,5,6-pentafluorophenyl) chloromethanethioate has a molecular weight of 262.59 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2,3,4,5,6-pentafluorophenyl) chloromethanethioate is sourced from PubChem (CID 5214725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).