ethyl (2S,3R)-2-ethoxycarbothioylsulfanyl-4,4,4-trifluoro-3-[(4-methylphenyl)sulfonylamino]butanoate

C16H20F3NO5S3 — CID 101395253

IUPACethyl (2S,3R)-2-ethoxycarbothioylsulfanyl-4,4,4-trifluoro-3-[(4-methylphenyl)sulfonylamino]butanoate
SMILESCCOC(=O)[C@@H](SC(=S)OCC)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C16H20F3NO5S3/c1-4-24-14(21)12(27-15(26)25-5-2)13(16(17,18)19)20-28(22,23)11-8-6-10(3)7-9-11/h6-9,12-13,20H,4-5H2,1-3H3/t12-,13-/m0/s1
InChIKeyDAHAQLCMPUWXKG-STQMWFEESA-N
MW459.53 g/mol
LogP3.19
Rot. Bonds8

About ethyl (2S,3R)-2-ethoxycarbothioylsulfanyl-4,4,4-trifluoro-3-[(4-methylphenyl)sulfonylamino]butanoate

ethyl (2S,3R)-2-ethoxycarbothioylsulfanyl-4,4,4-trifluoro-3-[(4-methylphenyl)sulfonylamino]butanoate (PubChem CID 101395253) has the molecular formula C16H20F3NO5S3 and a molecular weight of 459.53 g/mol. Its IUPAC name is ethyl (2S,3R)-2-ethoxycarbothioylsulfanyl-4,4,4-trifluoro-3-[(4-methylphenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Nameethyl (2S,3R)-2-ethoxycarbothioylsulfanyl-4,4,4-trifluoro-3-[(4-methylphenyl)sulfonylamino]butanoate
PubChem CID101395253
Molecular FormulaC16H20F3NO5S3
Molecular Weight459.53 g/mol
Exact Mass459.05
IUPAC Nameethyl (2S,3R)-2-ethoxycarbothioylsulfanyl-4,4,4-trifluoro-3-[(4-methylphenyl)sulfonylamino]butanoate
SMILESCCOC(=O)[C@@H](SC(=S)OCC)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C16H20F3NO5S3/c1-4-24-14(21)12(27-15(26)25-5-2)13(16(17,18)19)20-28(22,23)11-8-6-10(3)7-9-11/h6-9,12-13,20H,4-5H2,1-3H3/t12-,13-/m0/s1
InChIKeyDAHAQLCMPUWXKG-STQMWFEESA-N
XLogP3.19
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-2-ethoxycarbothioylsulfanyl-4,4,4-trifluoro-3-[(4-methylphenyl)sulfonylamino]butanoate?
The IUPAC name of ethyl (2S,3R)-2-ethoxycarbothioylsulfanyl-4,4,4-trifluoro-3-[(4-methylphenyl)sulfonylamino]butanoate (CID 101395253) is ethyl (2S,3R)-2-ethoxycarbothioylsulfanyl-4,4,4-trifluoro-3-[(4-methylphenyl)sulfonylamino]butanoate.
What is the SMILES notation for ethyl (2S,3R)-2-ethoxycarbothioylsulfanyl-4,4,4-trifluoro-3-[(4-methylphenyl)sulfonylamino]butanoate?
The canonical SMILES for ethyl (2S,3R)-2-ethoxycarbothioylsulfanyl-4,4,4-trifluoro-3-[(4-methylphenyl)sulfonylamino]butanoate is CCOC(=O)[C@@H](SC(=S)OCC)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(F)(F)F.
What is the InChIKey of ethyl (2S,3R)-2-ethoxycarbothioylsulfanyl-4,4,4-trifluoro-3-[(4-methylphenyl)sulfonylamino]butanoate?
The InChIKey is DAHAQLCMPUWXKG-STQMWFEESA-N. The full InChI is InChI=1S/C16H20F3NO5S3/c1-4-24-14(21)12(27-15(26)25-5-2)13(16(17,18)19)20-28(22,23)11-8-6-10(3)7-9-11/h6-9,12-13,20H,4-5H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of ethyl (2S,3R)-2-ethoxycarbothioylsulfanyl-4,4,4-trifluoro-3-[(4-methylphenyl)sulfonylamino]butanoate?
ethyl (2S,3R)-2-ethoxycarbothioylsulfanyl-4,4,4-trifluoro-3-[(4-methylphenyl)sulfonylamino]butanoate has a molecular weight of 459.53 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-2-ethoxycarbothioylsulfanyl-4,4,4-trifluoro-3-[(4-methylphenyl)sulfonylamino]butanoate is sourced from PubChem (CID 101395253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).