N-(2,2,2-trifluoroacetyl)oxycarbamothioate

C3HF3NO3S- — CID 149435089

IUPACN-(2,2,2-trifluoroacetyl)oxycarbamothioate
SMILESO=C([S-])NOC(=O)C(F)(F)F
InChIInChI=1S/C3H2F3NO3S/c4-3(5,6)1(8)10-7-2(9)11/h(H2,7,9,11)/p-1
InChIKeyTTWKJSOQABDKIX-UHFFFAOYSA-M
MW188.11 g/mol
LogP0.26
Rot. Bonds

About N-(2,2,2-trifluoroacetyl)oxycarbamothioate

N-(2,2,2-trifluoroacetyl)oxycarbamothioate (PubChem CID 149435089) has the molecular formula C3HF3NO3S- and a molecular weight of 188.11 g/mol. Its IUPAC name is N-(2,2,2-trifluoroacetyl)oxycarbamothioate.

Molecular Properties

Compound NameN-(2,2,2-trifluoroacetyl)oxycarbamothioate
PubChem CID149435089
Molecular FormulaC3HF3NO3S-
Molecular Weight188.11 g/mol
Exact Mass187.96
IUPAC NameN-(2,2,2-trifluoroacetyl)oxycarbamothioate
SMILESO=C([S-])NOC(=O)C(F)(F)F
InChIInChI=1S/C3H2F3NO3S/c4-3(5,6)1(8)10-7-2(9)11/h(H2,7,9,11)/p-1
InChIKeyTTWKJSOQABDKIX-UHFFFAOYSA-M
XLogP0.26
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.11
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

(carbamoylamino) 2,2,2-trifluoroacetate
CID 15556262
(cyclopropanecarbonylamino) 2,2,2-trifluoroacetate
CID 18329051
[[2-(methoxyamino)-2-oxoethyl]amino] 2,2,2-trifluoroacetate
CID 87557092
[4-(methylamino)pentanoylamino] 2,2,2-trifluoroacetate
CID 174924702
[(4-methylphenyl)carbamoylamino] 2,2,2-trifluoroacetate
CID 91200524
(furan-2-carbonylamino) 2,2,2-trifluoroacetate
CID 141040971
aminomethyl 2,2,2-trifluoroacetate
CID 59001854
4-[4-(2,2,2-trifluoroacetyl)oxybutoxy]butyl 2,2,2-trifluoroacetate
CID 91692720
[(2-methoxybenzoyl)amino] 2,2,2-trifluoroacetate
CID 141193046
[[2-(trifluoromethoxy)benzoyl]amino] 2,2,2-trifluoroacetate
CID 141176315
phosphanyl 2,2,2-trifluoroacetate
CID 88670110
(1-amino-2,2-dimethylpropyl) 2,2,2-trifluoroacetate
CID 87865006

Frequently Asked Questions

What is the IUPAC name of N-(2,2,2-trifluoroacetyl)oxycarbamothioate?
The IUPAC name of N-(2,2,2-trifluoroacetyl)oxycarbamothioate (CID 149435089) is N-(2,2,2-trifluoroacetyl)oxycarbamothioate.
What is the SMILES notation for N-(2,2,2-trifluoroacetyl)oxycarbamothioate?
The canonical SMILES for N-(2,2,2-trifluoroacetyl)oxycarbamothioate is O=C([S-])NOC(=O)C(F)(F)F.
What is the InChIKey of N-(2,2,2-trifluoroacetyl)oxycarbamothioate?
The InChIKey is TTWKJSOQABDKIX-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H2F3NO3S/c4-3(5,6)1(8)10-7-2(9)11/h(H2,7,9,11)/p-1.
What are the key properties of N-(2,2,2-trifluoroacetyl)oxycarbamothioate?
N-(2,2,2-trifluoroacetyl)oxycarbamothioate has a molecular weight of 188.11 g/mol, XLogP of 0.26, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2,2-trifluoroacetyl)oxycarbamothioate is sourced from PubChem (CID 149435089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).