1,2,2-trichloroethoxymethanethioic S-acid

C3H3Cl3O2S — CID 175011272

IUPAC1,2,2-trichloroethoxymethanethioic S-acid
SMILESO=C(S)OC(Cl)C(Cl)Cl
InChIInChI=1S/C3H3Cl3O2S/c4-1(5)2(6)8-3(7)9/h1-2H,(H,7,9)
InChIKeyCXTBWUXFINMWDK-UHFFFAOYSA-N
MW209.48 g/mol
LogP2.42
Rot. Bonds2

About 1,2,2-trichloroethoxymethanethioic S-acid

1,2,2-trichloroethoxymethanethioic S-acid (PubChem CID 175011272) has the molecular formula C3H3Cl3O2S and a molecular weight of 209.48 g/mol. Its IUPAC name is 1,2,2-trichloroethoxymethanethioic S-acid.

Molecular Properties

Compound Name1,2,2-trichloroethoxymethanethioic S-acid
PubChem CID175011272
Molecular FormulaC3H3Cl3O2S
Molecular Weight209.48 g/mol
Exact Mass207.89
IUPAC Name1,2,2-trichloroethoxymethanethioic S-acid
SMILESO=C(S)OC(Cl)C(Cl)Cl
InChIInChI=1S/C3H3Cl3O2S/c4-1(5)2(6)8-3(7)9/h1-2H,(H,7,9)
InChIKeyCXTBWUXFINMWDK-UHFFFAOYSA-N
XLogP2.42
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.48
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,2,2-trichloroethyl 2-chloroacetate
CID 87348134
1,2,2-trichloroethyl benzoate
CID 67853900
phenyl 1,2,2-trichloroethyl carbonate
CID 175415012
1-O-methyl 3-O-(1,2,2-trichloroethyl) 2-(iodomethyl)propanedioate
CID 174897550
(2-acetyloxy-1,2-dichloroethyl) acetate
CID 536148
2-(1,2,2-trichloroethoxy)acetic acid
CID 175187287
4-methylpentan-2-yloxymethanethioic S-acid
CID 56984690
1,2,2-trichloroethyl hydrogen sulfate
CID 174968956
1-hydroxybutoxymethanethioic S-acid
CID 156637313
azane;sulfanylcarbonyloxymethanethioic S-acid
CID 175276543
[(1S)-1-chloroethyl] [(1R)-1-chloroethyl] carbonate
CID 124561868
heptan-2-yloxymethanethioic S-acid
CID 174407219

Frequently Asked Questions

What is the IUPAC name of 1,2,2-trichloroethoxymethanethioic S-acid?
The IUPAC name of 1,2,2-trichloroethoxymethanethioic S-acid (CID 175011272) is 1,2,2-trichloroethoxymethanethioic S-acid.
What is the SMILES notation for 1,2,2-trichloroethoxymethanethioic S-acid?
The canonical SMILES for 1,2,2-trichloroethoxymethanethioic S-acid is O=C(S)OC(Cl)C(Cl)Cl.
What is the InChIKey of 1,2,2-trichloroethoxymethanethioic S-acid?
The InChIKey is CXTBWUXFINMWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3Cl3O2S/c4-1(5)2(6)8-3(7)9/h1-2H,(H,7,9).
What are the key properties of 1,2,2-trichloroethoxymethanethioic S-acid?
1,2,2-trichloroethoxymethanethioic S-acid has a molecular weight of 209.48 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2-trichloroethoxymethanethioic S-acid is sourced from PubChem (CID 175011272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).