3-iodosulfanylprop-2-ynyl 2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoacetate

C8H7F3INO3S — CID 139567549

IUPAC3-iodosulfanylprop-2-ynyl 2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoacetate
SMILESCN(CC(F)(F)F)C(=O)C(=O)OCC#CSI
InChIInChI=1S/C8H7F3INO3S/c1-13(5-8(9,10)11)6(14)7(15)16-3-2-4-17-12/h3,5H2,1H3
InChIKeyOSMSXTILGJUEGW-UHFFFAOYSA-N
MW381.11 g/mol
LogP1.59
Rot. Bonds2

About 3-iodosulfanylprop-2-ynyl 2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoacetate

3-iodosulfanylprop-2-ynyl 2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoacetate (PubChem CID 139567549) has the molecular formula C8H7F3INO3S and a molecular weight of 381.11 g/mol. Its IUPAC name is 3-iodosulfanylprop-2-ynyl 2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoacetate.

Molecular Properties

Compound Name3-iodosulfanylprop-2-ynyl 2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoacetate
PubChem CID139567549
Molecular FormulaC8H7F3INO3S
Molecular Weight381.11 g/mol
Exact Mass380.91
IUPAC Name3-iodosulfanylprop-2-ynyl 2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoacetate
SMILESCN(CC(F)(F)F)C(=O)C(=O)OCC#CSI
InChIInChI=1S/C8H7F3INO3S/c1-13(5-8(9,10)11)6(14)7(15)16-3-2-4-17-12/h3,5H2,1H3
InChIKeyOSMSXTILGJUEGW-UHFFFAOYSA-N
XLogP1.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.11
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-iodosulfanylprop-2-ynyl 2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoacetate?
The IUPAC name of 3-iodosulfanylprop-2-ynyl 2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoacetate (CID 139567549) is 3-iodosulfanylprop-2-ynyl 2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoacetate.
What is the SMILES notation for 3-iodosulfanylprop-2-ynyl 2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoacetate?
The canonical SMILES for 3-iodosulfanylprop-2-ynyl 2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoacetate is CN(CC(F)(F)F)C(=O)C(=O)OCC#CSI.
What is the InChIKey of 3-iodosulfanylprop-2-ynyl 2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoacetate?
The InChIKey is OSMSXTILGJUEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3INO3S/c1-13(5-8(9,10)11)6(14)7(15)16-3-2-4-17-12/h3,5H2,1H3.
What are the key properties of 3-iodosulfanylprop-2-ynyl 2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoacetate?
3-iodosulfanylprop-2-ynyl 2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoacetate has a molecular weight of 381.11 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodosulfanylprop-2-ynyl 2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoacetate is sourced from PubChem (CID 139567549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).