5-acetamido-3-ethoxycarbothioylsulfanyl-6,6,6-trifluorohexanoic acid

C11H16F3NO4S2 — CID 87529284

IUPAC5-acetamido-3-ethoxycarbothioylsulfanyl-6,6,6-trifluorohexanoic acid
SMILESCCOC(=S)SC(CC(=O)O)CC(NC(C)=O)C(F)(F)F
InChIInChI=1S/C11H16F3NO4S2/c1-3-19-10(20)21-7(5-9(17)18)4-8(11(12,13)14)15-6(2)16/h7-8H,3-5H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyLBNVFDCOBGJEJW-UHFFFAOYSA-N
MW347.38 g/mol
LogP2.34
Rot. Bonds7

About 5-acetamido-3-ethoxycarbothioylsulfanyl-6,6,6-trifluorohexanoic acid

5-acetamido-3-ethoxycarbothioylsulfanyl-6,6,6-trifluorohexanoic acid (PubChem CID 87529284) has the molecular formula C11H16F3NO4S2 and a molecular weight of 347.38 g/mol. Its IUPAC name is 5-acetamido-3-ethoxycarbothioylsulfanyl-6,6,6-trifluorohexanoic acid.

Molecular Properties

Compound Name5-acetamido-3-ethoxycarbothioylsulfanyl-6,6,6-trifluorohexanoic acid
PubChem CID87529284
Molecular FormulaC11H16F3NO4S2
Molecular Weight347.38 g/mol
Exact Mass347.05
IUPAC Name5-acetamido-3-ethoxycarbothioylsulfanyl-6,6,6-trifluorohexanoic acid
SMILESCCOC(=S)SC(CC(=O)O)CC(NC(C)=O)C(F)(F)F
InChIInChI=1S/C11H16F3NO4S2/c1-3-19-10(20)21-7(5-9(17)18)4-8(11(12,13)14)15-6(2)16/h7-8H,3-5H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyLBNVFDCOBGJEJW-UHFFFAOYSA-N
XLogP2.34
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-acetamido-2-ethoxycarbothioylsulfanyl-5,5,5-trifluoropentyl) acetate;methane
CID 158359942
(4-acetamido-2-ethoxycarbothioylsulfanyl-5,5,5-trifluoropentyl)phosphonic acid
CID 87529316
bis(4-acetamido-2-ethoxycarbothioylsulfanyl-5,5,5-trifluoropentoxy)-oxophosphanium
CID 87529317
O-ethyl [1-ethoxy-6,6,6-trifluoro-1-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]sulfanylmethanethioate
CID 89021690
O-ethyl (1-benzamido-2,2,2-trifluoroethyl)sulfanylmethanethioate
CID 141224381
(1-ethoxycarbothioylsulfanyl-2,2,2-trifluoroethyl) acetate;methane
CID 159439200
O-ethyl [1-(2-acetamido-3,3,3-trifluoropropyl)-2-phenylcyclopropyl]sulfanylmethanethioate;methane
CID 158878347
N-(1,1,1-trifluoro-4-hydroxybutan-2-yl)acetamide
CID 121358022
N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]acetamide
CID 121358026
2-ethoxycarbothioylsulfanylpropanoic acid
CID 23424291
ethyl 4,4,4-trifluoro-3-hydrazinylbutanoate
CID 154016508
methyl 5-acetyloxy-4-ethoxycarbothioylsulfanyl-2-(methoxycarbonylamino)pentanoate
CID 10361610

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-3-ethoxycarbothioylsulfanyl-6,6,6-trifluorohexanoic acid?
The IUPAC name of 5-acetamido-3-ethoxycarbothioylsulfanyl-6,6,6-trifluorohexanoic acid (CID 87529284) is 5-acetamido-3-ethoxycarbothioylsulfanyl-6,6,6-trifluorohexanoic acid.
What is the SMILES notation for 5-acetamido-3-ethoxycarbothioylsulfanyl-6,6,6-trifluorohexanoic acid?
The canonical SMILES for 5-acetamido-3-ethoxycarbothioylsulfanyl-6,6,6-trifluorohexanoic acid is CCOC(=S)SC(CC(=O)O)CC(NC(C)=O)C(F)(F)F.
What is the InChIKey of 5-acetamido-3-ethoxycarbothioylsulfanyl-6,6,6-trifluorohexanoic acid?
The InChIKey is LBNVFDCOBGJEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO4S2/c1-3-19-10(20)21-7(5-9(17)18)4-8(11(12,13)14)15-6(2)16/h7-8H,3-5H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 5-acetamido-3-ethoxycarbothioylsulfanyl-6,6,6-trifluorohexanoic acid?
5-acetamido-3-ethoxycarbothioylsulfanyl-6,6,6-trifluorohexanoic acid has a molecular weight of 347.38 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-3-ethoxycarbothioylsulfanyl-6,6,6-trifluorohexanoic acid is sourced from PubChem (CID 87529284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).