S-(trichloromethyl) ethanethioate

C3H3Cl3OS — CID 54082808

IUPACS-(trichloromethyl) ethanethioate
SMILESCC(=O)SC(Cl)(Cl)Cl
InChIInChI=1S/C3H3Cl3OS/c1-2(7)8-3(4,5)6/h1H3
InChIKeyMOHOLSIRIXZOAS-UHFFFAOYSA-N
MW193.48 g/mol
LogP2.59
Rot. Bonds

About S-(trichloromethyl) ethanethioate

S-(trichloromethyl) ethanethioate (PubChem CID 54082808) has the molecular formula C3H3Cl3OS and a molecular weight of 193.48 g/mol. Its IUPAC name is S-(trichloromethyl) ethanethioate.

Molecular Properties

Compound NameS-(trichloromethyl) ethanethioate
PubChem CID54082808
Molecular FormulaC3H3Cl3OS
Molecular Weight193.48 g/mol
Exact Mass191.90
IUPAC NameS-(trichloromethyl) ethanethioate
SMILESCC(=O)SC(Cl)(Cl)Cl
InChIInChI=1S/C3H3Cl3OS/c1-2(7)8-3(4,5)6/h1H3
InChIKeyMOHOLSIRIXZOAS-UHFFFAOYSA-N
XLogP2.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.48
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-(2-silylpropan-2-yl) ethanethioate
CID 123808530
3,3-dichloro-5-hydroxypentan-2-one
CID 11105805
acetic acid;chloro(trifluoro)methane
CID 88651424
propan-2-one;1,1,1,2-tetrachloroethane
CID 19428789
2,2,2-trichloroacetate acetate
CID 22770169
3-bromo-3-chloropentane-2,4-dione
CID 122225267
(2-acetylsulfanyl-2-methyl-1-phosphonopropyl)phosphonic acid
CID 54313110
S-[2-[3,5-bis(hydroxymethyl)phenyl]propan-2-yl] ethanethioate
CID 123963467
acetic acid;chloromethane;methanol;hydrate
CID 174924395
acetic acid;bis(1,1,1-trichloropropane)
CID 173372937
acetic acid;1,1,1-trichloropropane
CID 173429794
4,4-dichloro-3-(trichloromethyl)but-3-en-2-one
CID 119096900

Frequently Asked Questions

What is the IUPAC name of S-(trichloromethyl) ethanethioate?
The IUPAC name of S-(trichloromethyl) ethanethioate (CID 54082808) is S-(trichloromethyl) ethanethioate.
What is the SMILES notation for S-(trichloromethyl) ethanethioate?
The canonical SMILES for S-(trichloromethyl) ethanethioate is CC(=O)SC(Cl)(Cl)Cl.
What is the InChIKey of S-(trichloromethyl) ethanethioate?
The InChIKey is MOHOLSIRIXZOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3Cl3OS/c1-2(7)8-3(4,5)6/h1H3.
What are the key properties of S-(trichloromethyl) ethanethioate?
S-(trichloromethyl) ethanethioate has a molecular weight of 193.48 g/mol, XLogP of 2.59, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(trichloromethyl) ethanethioate is sourced from PubChem (CID 54082808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).