methyl 2-[3-[2,2-difluoroethyl(methyl)amino]-3-oxopropyl]sulfanylacetate

C9H15F2NO3S — CID 91642447

IUPACmethyl 2-[3-[2,2-difluoroethyl(methyl)amino]-3-oxopropyl]sulfanylacetate
SMILESCOC(=O)CSCCC(=O)N(C)CC(F)F
InChIInChI=1S/C9H15F2NO3S/c1-12(5-7(10)11)8(13)3-4-16-6-9(14)15-2/h7H,3-6H2,1-2H3
InChIKeyARMXLOUXIHALBC-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.01
Rot. Bonds7

About methyl 2-[3-[2,2-difluoroethyl(methyl)amino]-3-oxopropyl]sulfanylacetate

methyl 2-[3-[2,2-difluoroethyl(methyl)amino]-3-oxopropyl]sulfanylacetate (PubChem CID 91642447) has the molecular formula C9H15F2NO3S and a molecular weight of 255.29 g/mol. Its IUPAC name is methyl 2-[3-[2,2-difluoroethyl(methyl)amino]-3-oxopropyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[3-[2,2-difluoroethyl(methyl)amino]-3-oxopropyl]sulfanylacetate
PubChem CID91642447
Molecular FormulaC9H15F2NO3S
Molecular Weight255.29 g/mol
Exact Mass255.07
IUPAC Namemethyl 2-[3-[2,2-difluoroethyl(methyl)amino]-3-oxopropyl]sulfanylacetate
SMILESCOC(=O)CSCCC(=O)N(C)CC(F)F
InChIInChI=1S/C9H15F2NO3S/c1-12(5-7(10)11)8(13)3-4-16-6-9(14)15-2/h7H,3-6H2,1-2H3
InChIKeyARMXLOUXIHALBC-UHFFFAOYSA-N
XLogP1.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2,2-difluoroethyl(methyl)amino]-3-oxopropyl]sulfanylacetate?
The IUPAC name of methyl 2-[3-[2,2-difluoroethyl(methyl)amino]-3-oxopropyl]sulfanylacetate (CID 91642447) is methyl 2-[3-[2,2-difluoroethyl(methyl)amino]-3-oxopropyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[3-[2,2-difluoroethyl(methyl)amino]-3-oxopropyl]sulfanylacetate?
The canonical SMILES for methyl 2-[3-[2,2-difluoroethyl(methyl)amino]-3-oxopropyl]sulfanylacetate is COC(=O)CSCCC(=O)N(C)CC(F)F.
What is the InChIKey of methyl 2-[3-[2,2-difluoroethyl(methyl)amino]-3-oxopropyl]sulfanylacetate?
The InChIKey is ARMXLOUXIHALBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO3S/c1-12(5-7(10)11)8(13)3-4-16-6-9(14)15-2/h7H,3-6H2,1-2H3.
What are the key properties of methyl 2-[3-[2,2-difluoroethyl(methyl)amino]-3-oxopropyl]sulfanylacetate?
methyl 2-[3-[2,2-difluoroethyl(methyl)amino]-3-oxopropyl]sulfanylacetate has a molecular weight of 255.29 g/mol, XLogP of 1.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[2,2-difluoroethyl(methyl)amino]-3-oxopropyl]sulfanylacetate is sourced from PubChem (CID 91642447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).