ethyl 2-[(2-chloro-2,2-difluoroacetyl)amino]-4-methylsulfanylbutanoate

C9H14ClF2NO3S — CID 91694293

IUPACethyl 2-[(2-chloro-2,2-difluoroacetyl)amino]-4-methylsulfanylbutanoate
SMILESCCOC(=O)C(CCSC)NC(=O)C(F)(F)Cl
InChIInChI=1S/C9H14ClF2NO3S/c1-3-16-7(14)6(4-5-17-2)13-8(15)9(10,11)12/h6H,3-5H2,1-2H3,(H,13,15)
InChIKeyOMNSGFAPMYNXHD-UHFFFAOYSA-N
MW289.73 g/mol
LogP1.62
Rot. Bonds7

About ethyl 2-[(2-chloro-2,2-difluoroacetyl)amino]-4-methylsulfanylbutanoate

ethyl 2-[(2-chloro-2,2-difluoroacetyl)amino]-4-methylsulfanylbutanoate (PubChem CID 91694293) has the molecular formula C9H14ClF2NO3S and a molecular weight of 289.73 g/mol. Its IUPAC name is ethyl 2-[(2-chloro-2,2-difluoroacetyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl 2-[(2-chloro-2,2-difluoroacetyl)amino]-4-methylsulfanylbutanoate
PubChem CID91694293
Molecular FormulaC9H14ClF2NO3S
Molecular Weight289.73 g/mol
Exact Mass289.04
IUPAC Nameethyl 2-[(2-chloro-2,2-difluoroacetyl)amino]-4-methylsulfanylbutanoate
SMILESCCOC(=O)C(CCSC)NC(=O)C(F)(F)Cl
InChIInChI=1S/C9H14ClF2NO3S/c1-3-16-7(14)6(4-5-17-2)13-8(15)9(10,11)12/h6H,3-5H2,1-2H3,(H,13,15)
InChIKeyOMNSGFAPMYNXHD-UHFFFAOYSA-N
XLogP1.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.73
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-chloro-2,2-difluoroacetyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of ethyl 2-[(2-chloro-2,2-difluoroacetyl)amino]-4-methylsulfanylbutanoate (CID 91694293) is ethyl 2-[(2-chloro-2,2-difluoroacetyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for ethyl 2-[(2-chloro-2,2-difluoroacetyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for ethyl 2-[(2-chloro-2,2-difluoroacetyl)amino]-4-methylsulfanylbutanoate is CCOC(=O)C(CCSC)NC(=O)C(F)(F)Cl.
What is the InChIKey of ethyl 2-[(2-chloro-2,2-difluoroacetyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is OMNSGFAPMYNXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClF2NO3S/c1-3-16-7(14)6(4-5-17-2)13-8(15)9(10,11)12/h6H,3-5H2,1-2H3,(H,13,15).
What are the key properties of ethyl 2-[(2-chloro-2,2-difluoroacetyl)amino]-4-methylsulfanylbutanoate?
ethyl 2-[(2-chloro-2,2-difluoroacetyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 289.73 g/mol, XLogP of 1.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-chloro-2,2-difluoroacetyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 91694293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).