ethyl (2S)-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]-3-sulfanylpropanoate

C12H16F5NO2S2 — CID 155818991

IUPACethyl (2S)-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]-3-sulfanylpropanoate
SMILESCCOC(=O)[C@@H](CS)NCc1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C12H16F5NO2S2/c1-2-20-12(19)11(8-21)18-7-9-3-5-10(6-4-9)22(13,14,15,16)17/h3-6,11,18,21H,2,7-8H2,1H3/t11-/m1/s1
InChIKeyUOHDXCRCLJIECG-LLVKDONJSA-N
MW365.39 g/mol
LogP4.30
Rot. Bonds7

About ethyl (2S)-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]-3-sulfanylpropanoate

ethyl (2S)-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]-3-sulfanylpropanoate (PubChem CID 155818991) has the molecular formula C12H16F5NO2S2 and a molecular weight of 365.39 g/mol. Its IUPAC name is ethyl (2S)-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]-3-sulfanylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]-3-sulfanylpropanoate
PubChem CID155818991
Molecular FormulaC12H16F5NO2S2
Molecular Weight365.39 g/mol
Exact Mass365.05
IUPAC Nameethyl (2S)-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]-3-sulfanylpropanoate
SMILESCCOC(=O)[C@@H](CS)NCc1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C12H16F5NO2S2/c1-2-20-12(19)11(8-21)18-7-9-3-5-10(6-4-9)22(13,14,15,16)17/h3-6,11,18,21H,2,7-8H2,1H3/t11-/m1/s1
InChIKeyUOHDXCRCLJIECG-LLVKDONJSA-N
XLogP4.30
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]-3-sulfanylpropanoate?
The IUPAC name of ethyl (2S)-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]-3-sulfanylpropanoate (CID 155818991) is ethyl (2S)-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]-3-sulfanylpropanoate.
What is the SMILES notation for ethyl (2S)-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]-3-sulfanylpropanoate?
The canonical SMILES for ethyl (2S)-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]-3-sulfanylpropanoate is CCOC(=O)[C@@H](CS)NCc1ccc(S(F)(F)(F)(F)F)cc1.
What is the InChIKey of ethyl (2S)-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]-3-sulfanylpropanoate?
The InChIKey is UOHDXCRCLJIECG-LLVKDONJSA-N. The full InChI is InChI=1S/C12H16F5NO2S2/c1-2-20-12(19)11(8-21)18-7-9-3-5-10(6-4-9)22(13,14,15,16)17/h3-6,11,18,21H,2,7-8H2,1H3/t11-/m1/s1.
What are the key properties of ethyl (2S)-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]-3-sulfanylpropanoate?
ethyl (2S)-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]-3-sulfanylpropanoate has a molecular weight of 365.39 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]-3-sulfanylpropanoate is sourced from PubChem (CID 155818991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).