O-ethyl [(S)-chloro-[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]sulfanylmethanethioate

C8H7ClF3NOS3 — CID 22817069

IUPACO-ethyl [(S)-chloro-[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]sulfanylmethanethioate
SMILESCCOC(=S)S[C@@H](Cl)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C8H7ClF3NOS3/c1-2-14-7(15)17-5(9)6-13-4(3-16-6)8(10,11)12/h3,5H,2H2,1H3/t5-/m1/s1
InChIKeyYUGHMUIXOWHHEI-RXMQYKEDSA-N
MW321.80 g/mol
LogP4.45
Rot. Bonds3

About O-ethyl [(S)-chloro-[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]sulfanylmethanethioate

O-ethyl [(S)-chloro-[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]sulfanylmethanethioate (PubChem CID 22817069) has the molecular formula C8H7ClF3NOS3 and a molecular weight of 321.80 g/mol. Its IUPAC name is O-ethyl [(S)-chloro-[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl [(S)-chloro-[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]sulfanylmethanethioate
PubChem CID22817069
Molecular FormulaC8H7ClF3NOS3
Molecular Weight321.80 g/mol
Exact Mass320.93
IUPAC NameO-ethyl [(S)-chloro-[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]sulfanylmethanethioate
SMILESCCOC(=S)S[C@@H](Cl)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C8H7ClF3NOS3/c1-2-14-7(15)17-5(9)6-13-4(3-16-6)8(10,11)12/h3,5H,2H2,1H3/t5-/m1/s1
InChIKeyYUGHMUIXOWHHEI-RXMQYKEDSA-N
XLogP4.45
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 ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze O-ethyl [(S)-chloro-[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]sulfanylmethanethioate 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-ethyl [(S)-chloro-[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]sulfanylmethanethioate?
The IUPAC name of O-ethyl [(S)-chloro-[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]sulfanylmethanethioate (CID 22817069) is O-ethyl [(S)-chloro-[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]sulfanylmethanethioate.
What is the SMILES notation for O-ethyl [(S)-chloro-[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]sulfanylmethanethioate?
The canonical SMILES for O-ethyl [(S)-chloro-[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]sulfanylmethanethioate is CCOC(=S)S[C@@H](Cl)c1nc(C(F)(F)F)cs1.
What is the InChIKey of O-ethyl [(S)-chloro-[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]sulfanylmethanethioate?
The InChIKey is YUGHMUIXOWHHEI-RXMQYKEDSA-N. The full InChI is InChI=1S/C8H7ClF3NOS3/c1-2-14-7(15)17-5(9)6-13-4(3-16-6)8(10,11)12/h3,5H,2H2,1H3/t5-/m1/s1.
What are the key properties of O-ethyl [(S)-chloro-[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]sulfanylmethanethioate?
O-ethyl [(S)-chloro-[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]sulfanylmethanethioate has a molecular weight of 321.80 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl [(S)-chloro-[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]sulfanylmethanethioate is sourced from PubChem (CID 22817069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).