ethyl 3-[[(R)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(1,3-thiazol-2-yl)propanoate

C12H18F2N2O3S2 — CID 11089097

IUPACethyl 3-[[(R)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(1,3-thiazol-2-yl)propanoate
SMILESCCOC(=O)C(F)(F)C(N[S@](=O)C(C)(C)C)c1nccs1
InChIInChI=1S/C12H18F2N2O3S2/c1-5-19-10(17)12(13,14)8(9-15-6-7-20-9)16-21(18)11(2,3)4/h6-8,16H,5H2,1-4H3/t8?,21-/m1/s1
InChIKeyBFLUJHGKBSYQSE-XACQXKTJSA-N
MW340.42 g/mol
LogP2.43
Rot. Bonds6

About ethyl 3-[[(R)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(1,3-thiazol-2-yl)propanoate

ethyl 3-[[(R)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(1,3-thiazol-2-yl)propanoate (PubChem CID 11089097) has the molecular formula C12H18F2N2O3S2 and a molecular weight of 340.42 g/mol. Its IUPAC name is ethyl 3-[[(R)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(1,3-thiazol-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-[[(R)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(1,3-thiazol-2-yl)propanoate
PubChem CID11089097
Molecular FormulaC12H18F2N2O3S2
Molecular Weight340.42 g/mol
Exact Mass340.07
IUPAC Nameethyl 3-[[(R)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(1,3-thiazol-2-yl)propanoate
SMILESCCOC(=O)C(F)(F)C(N[S@](=O)C(C)(C)C)c1nccs1
InChIInChI=1S/C12H18F2N2O3S2/c1-5-19-10(17)12(13,14)8(9-15-6-7-20-9)16-21(18)11(2,3)4/h6-8,16H,5H2,1-4H3/t8?,21-/m1/s1
InChIKeyBFLUJHGKBSYQSE-XACQXKTJSA-N
XLogP2.43
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(R)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(1,3-thiazol-2-yl)propanoate?
The IUPAC name of ethyl 3-[[(R)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(1,3-thiazol-2-yl)propanoate (CID 11089097) is ethyl 3-[[(R)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(1,3-thiazol-2-yl)propanoate.
What is the SMILES notation for ethyl 3-[[(R)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(1,3-thiazol-2-yl)propanoate?
The canonical SMILES for ethyl 3-[[(R)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(1,3-thiazol-2-yl)propanoate is CCOC(=O)C(F)(F)C(N[S@](=O)C(C)(C)C)c1nccs1.
What is the InChIKey of ethyl 3-[[(R)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(1,3-thiazol-2-yl)propanoate?
The InChIKey is BFLUJHGKBSYQSE-XACQXKTJSA-N. The full InChI is InChI=1S/C12H18F2N2O3S2/c1-5-19-10(17)12(13,14)8(9-15-6-7-20-9)16-21(18)11(2,3)4/h6-8,16H,5H2,1-4H3/t8?,21-/m1/s1.
What are the key properties of ethyl 3-[[(R)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(1,3-thiazol-2-yl)propanoate?
ethyl 3-[[(R)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(1,3-thiazol-2-yl)propanoate has a molecular weight of 340.42 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(R)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(1,3-thiazol-2-yl)propanoate is sourced from PubChem (CID 11089097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).