O-ethyl [2-chloro-4-(trifluoromethyl)-1,3-thiazol-5-yl]methylsulfanylmethanethioate

C8H7ClF3NOS3 — CID 12953369

IUPACO-ethyl [2-chloro-4-(trifluoromethyl)-1,3-thiazol-5-yl]methylsulfanylmethanethioate
SMILESCCOC(=S)SCc1sc(Cl)nc1C(F)(F)F
InChIInChI=1S/C8H7ClF3NOS3/c1-2-14-7(15)16-3-4-5(8(10,11)12)13-6(9)17-4/h2-3H2,1H3
InChIKeyBLWKAVDUQRUOFZ-UHFFFAOYSA-N
MW321.80 g/mol
LogP4.37
Rot. Bonds3

About O-ethyl [2-chloro-4-(trifluoromethyl)-1,3-thiazol-5-yl]methylsulfanylmethanethioate

O-ethyl [2-chloro-4-(trifluoromethyl)-1,3-thiazol-5-yl]methylsulfanylmethanethioate (PubChem CID 12953369) has the molecular formula C8H7ClF3NOS3 and a molecular weight of 321.80 g/mol. Its IUPAC name is O-ethyl [2-chloro-4-(trifluoromethyl)-1,3-thiazol-5-yl]methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl [2-chloro-4-(trifluoromethyl)-1,3-thiazol-5-yl]methylsulfanylmethanethioate
PubChem CID12953369
Molecular FormulaC8H7ClF3NOS3
Molecular Weight321.80 g/mol
Exact Mass320.93
IUPAC NameO-ethyl [2-chloro-4-(trifluoromethyl)-1,3-thiazol-5-yl]methylsulfanylmethanethioate
SMILESCCOC(=S)SCc1sc(Cl)nc1C(F)(F)F
InChIInChI=1S/C8H7ClF3NOS3/c1-2-14-7(15)16-3-4-5(8(10,11)12)13-6(9)17-4/h2-3H2,1H3
InChIKeyBLWKAVDUQRUOFZ-UHFFFAOYSA-N
XLogP4.37
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-ethyl [2-chloro-4-(trifluoromethyl)-1,3-thiazol-5-yl]methylsulfanylmethanethioate?
The IUPAC name of O-ethyl [2-chloro-4-(trifluoromethyl)-1,3-thiazol-5-yl]methylsulfanylmethanethioate (CID 12953369) is O-ethyl [2-chloro-4-(trifluoromethyl)-1,3-thiazol-5-yl]methylsulfanylmethanethioate.
What is the SMILES notation for O-ethyl [2-chloro-4-(trifluoromethyl)-1,3-thiazol-5-yl]methylsulfanylmethanethioate?
The canonical SMILES for O-ethyl [2-chloro-4-(trifluoromethyl)-1,3-thiazol-5-yl]methylsulfanylmethanethioate is CCOC(=S)SCc1sc(Cl)nc1C(F)(F)F.
What is the InChIKey of O-ethyl [2-chloro-4-(trifluoromethyl)-1,3-thiazol-5-yl]methylsulfanylmethanethioate?
The InChIKey is BLWKAVDUQRUOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClF3NOS3/c1-2-14-7(15)16-3-4-5(8(10,11)12)13-6(9)17-4/h2-3H2,1H3.
What are the key properties of O-ethyl [2-chloro-4-(trifluoromethyl)-1,3-thiazol-5-yl]methylsulfanylmethanethioate?
O-ethyl [2-chloro-4-(trifluoromethyl)-1,3-thiazol-5-yl]methylsulfanylmethanethioate has a molecular weight of 321.80 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl [2-chloro-4-(trifluoromethyl)-1,3-thiazol-5-yl]methylsulfanylmethanethioate is sourced from PubChem (CID 12953369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).