carbamothioylazanium;2-hydroxyethyl 2,2,2-trichloroacetate

C5H10Cl3N2O3S+ — CID 135703173

IUPACcarbamothioylazanium;2-hydroxyethyl 2,2,2-trichloroacetate
SMILESNC([NH3+])=S.O=C(OCCO)C(Cl)(Cl)Cl
InChIInChI=1S/C4H5Cl3O3.CH4N2S/c5-4(6,7)3(9)10-2-1-8;2-1(3)4/h8H,1-2H2;(H4,2,3,4)/p+1
InChIKeyVJMCHDHDVQMANI-UHFFFAOYSA-O
MW284.57 g/mol
LogP-0.64
Rot. Bonds2

About carbamothioylazanium;2-hydroxyethyl 2,2,2-trichloroacetate

carbamothioylazanium;2-hydroxyethyl 2,2,2-trichloroacetate (PubChem CID 135703173) has the molecular formula C5H10Cl3N2O3S+ and a molecular weight of 284.57 g/mol. Its IUPAC name is carbamothioylazanium;2-hydroxyethyl 2,2,2-trichloroacetate.

Molecular Properties

Compound Namecarbamothioylazanium;2-hydroxyethyl 2,2,2-trichloroacetate
PubChem CID135703173
Molecular FormulaC5H10Cl3N2O3S+
Molecular Weight284.57 g/mol
Exact Mass282.95
IUPAC Namecarbamothioylazanium;2-hydroxyethyl 2,2,2-trichloroacetate
SMILESNC([NH3+])=S.O=C(OCCO)C(Cl)(Cl)Cl
InChIInChI=1S/C4H5Cl3O3.CH4N2S/c5-4(6,7)3(9)10-2-1-8;2-1(3)4/h8H,1-2H2;(H4,2,3,4)/p+1
InChIKeyVJMCHDHDVQMANI-UHFFFAOYSA-O
XLogP-0.64
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.57
LogP ≤ 5-0.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyethyl 2,2,2-trifluoroacetate;silver
CID 174706252
6-chlorohexyl 2,2,2-trichloroacetate
CID 13030378
2-[(2,2,2-trichloroacetyl)amino]ethyl 2,2,2-trichloroacetate
CID 2726052
ethane-1,2-diol;ethene;ethoxyethane;ethyl 2,2,2-trichloroacetate
CID 173347819
2,2,3,3-tetrafluoro-4-(2-hydroxyethoxy)-4-oxobutanoic acid
CID 164747172
2-hydroxyethyl 2,2,3,3,4,4,5,5,5-nonafluoropentanoate
CID 13278449
2-(2-hydroxyethoxy)ethyl 3-hydroxy-2,2-dimethylpropanoate
CID 18552285
2-hydroxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 87664752
3-(2-hydroxyethoxy)-3-oxopropanedithioic acid
CID 174999817
2-hydroxyethyl 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate
CID 123562825
[2,3,5,6-tetrachloro-4-(hydroxymethyl)phenyl]methyl 2,2,2-trichloroacetate
CID 87992837
2-hydroxyethyl 2,2-dimethylhexanoate
CID 59773865

Frequently Asked Questions

What is the IUPAC name of carbamothioylazanium;2-hydroxyethyl 2,2,2-trichloroacetate?
The IUPAC name of carbamothioylazanium;2-hydroxyethyl 2,2,2-trichloroacetate (CID 135703173) is carbamothioylazanium;2-hydroxyethyl 2,2,2-trichloroacetate.
What is the SMILES notation for carbamothioylazanium;2-hydroxyethyl 2,2,2-trichloroacetate?
The canonical SMILES for carbamothioylazanium;2-hydroxyethyl 2,2,2-trichloroacetate is NC([NH3+])=S.O=C(OCCO)C(Cl)(Cl)Cl.
What is the InChIKey of carbamothioylazanium;2-hydroxyethyl 2,2,2-trichloroacetate?
The InChIKey is VJMCHDHDVQMANI-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H5Cl3O3.CH4N2S/c5-4(6,7)3(9)10-2-1-8;2-1(3)4/h8H,1-2H2;(H4,2,3,4)/p+1.
What are the key properties of carbamothioylazanium;2-hydroxyethyl 2,2,2-trichloroacetate?
carbamothioylazanium;2-hydroxyethyl 2,2,2-trichloroacetate has a molecular weight of 284.57 g/mol, XLogP of -0.64, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbamothioylazanium;2-hydroxyethyl 2,2,2-trichloroacetate is sourced from PubChem (CID 135703173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).