O-(2,4,6-trichlorophenyl) chloromethanethioate

C7H2Cl4OS — CID 10891109

IUPACO-(2,4,6-trichlorophenyl) chloromethanethioate
SMILESS=C(Cl)Oc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C7H2Cl4OS/c8-3-1-4(9)6(5(10)2-3)12-7(11)13/h1-2H
InChIKeyKCUPMEKDPZGHOL-UHFFFAOYSA-N
MW275.97 g/mol
LogP4.55
Rot. Bonds1

About O-(2,4,6-trichlorophenyl) chloromethanethioate

O-(2,4,6-trichlorophenyl) chloromethanethioate (PubChem CID 10891109) has the molecular formula C7H2Cl4OS and a molecular weight of 275.97 g/mol. Its IUPAC name is O-(2,4,6-trichlorophenyl) chloromethanethioate.

Molecular Properties

Compound NameO-(2,4,6-trichlorophenyl) chloromethanethioate
PubChem CID10891109
Molecular FormulaC7H2Cl4OS
Molecular Weight275.97 g/mol
Exact Mass273.86
IUPAC NameO-(2,4,6-trichlorophenyl) chloromethanethioate
SMILESS=C(Cl)Oc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C7H2Cl4OS/c8-3-1-4(9)6(5(10)2-3)12-7(11)13/h1-2H
InChIKeyKCUPMEKDPZGHOL-UHFFFAOYSA-N
XLogP4.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.97
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-(2,4,6-trichlorophenyl) chloromethanethioate?
The IUPAC name of O-(2,4,6-trichlorophenyl) chloromethanethioate (CID 10891109) is O-(2,4,6-trichlorophenyl) chloromethanethioate.
What is the SMILES notation for O-(2,4,6-trichlorophenyl) chloromethanethioate?
The canonical SMILES for O-(2,4,6-trichlorophenyl) chloromethanethioate is S=C(Cl)Oc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of O-(2,4,6-trichlorophenyl) chloromethanethioate?
The InChIKey is KCUPMEKDPZGHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2Cl4OS/c8-3-1-4(9)6(5(10)2-3)12-7(11)13/h1-2H.
What are the key properties of O-(2,4,6-trichlorophenyl) chloromethanethioate?
O-(2,4,6-trichlorophenyl) chloromethanethioate has a molecular weight of 275.97 g/mol, XLogP of 4.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2,4,6-trichlorophenyl) chloromethanethioate is sourced from PubChem (CID 10891109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).