(4-acetamido-2-ethoxycarbothioylsulfanyl-5,5,5-trifluoropentyl)phosphonic acid

C10H17F3NO5PS2 — CID 87529316

IUPAC(4-acetamido-2-ethoxycarbothioylsulfanyl-5,5,5-trifluoropentyl)phosphonic acid
SMILESCCOC(=S)SC(CC(NC(C)=O)C(F)(F)F)CP(=O)(O)O
InChIInChI=1S/C10H17F3NO5PS2/c1-3-19-9(21)22-7(5-20(16,17)18)4-8(10(11,12)13)14-6(2)15/h7-8H,3-5H2,1-2H3,(H,14,15)(H2,16,17,18)
InChIKeyUBYULXYDUULNKJ-UHFFFAOYSA-N
MW383.35 g/mol
LogP2.04
Rot. Bonds7

About (4-acetamido-2-ethoxycarbothioylsulfanyl-5,5,5-trifluoropentyl)phosphonic acid

(4-acetamido-2-ethoxycarbothioylsulfanyl-5,5,5-trifluoropentyl)phosphonic acid (PubChem CID 87529316) has the molecular formula C10H17F3NO5PS2 and a molecular weight of 383.35 g/mol. Its IUPAC name is (4-acetamido-2-ethoxycarbothioylsulfanyl-5,5,5-trifluoropentyl)phosphonic acid.

Molecular Properties

Compound Name(4-acetamido-2-ethoxycarbothioylsulfanyl-5,5,5-trifluoropentyl)phosphonic acid
PubChem CID87529316
Molecular FormulaC10H17F3NO5PS2
Molecular Weight383.35 g/mol
Exact Mass383.02
IUPAC Name(4-acetamido-2-ethoxycarbothioylsulfanyl-5,5,5-trifluoropentyl)phosphonic acid
SMILESCCOC(=S)SC(CC(NC(C)=O)C(F)(F)F)CP(=O)(O)O
InChIInChI=1S/C10H17F3NO5PS2/c1-3-19-9(21)22-7(5-20(16,17)18)4-8(10(11,12)13)14-6(2)15/h7-8H,3-5H2,1-2H3,(H,14,15)(H2,16,17,18)
InChIKeyUBYULXYDUULNKJ-UHFFFAOYSA-N
XLogP2.04
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.35
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-acetamido-3-ethoxycarbothioylsulfanyl-6,6,6-trifluorohexanoic acid
CID 87529284
(4-acetamido-2-ethoxycarbothioylsulfanyl-5,5,5-trifluoropentyl) acetate;methane
CID 158359942
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 [4-chloro-5,5,5-trifluoro-1-[fluoro(methoxy)phosphoryl]pentan-2-yl]sulfanylmethanethioate
CID 142872876
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
methyl 5-acetyloxy-4-ethoxycarbothioylsulfanyl-2-(methoxycarbonylamino)pentanoate
CID 10361610
ethane;N-(1,1,1-trifluoro-3-hydroxypropan-2-yl)acetamide
CID 157037411

Frequently Asked Questions

What is the IUPAC name of (4-acetamido-2-ethoxycarbothioylsulfanyl-5,5,5-trifluoropentyl)phosphonic acid?
The IUPAC name of (4-acetamido-2-ethoxycarbothioylsulfanyl-5,5,5-trifluoropentyl)phosphonic acid (CID 87529316) is (4-acetamido-2-ethoxycarbothioylsulfanyl-5,5,5-trifluoropentyl)phosphonic acid.
What is the SMILES notation for (4-acetamido-2-ethoxycarbothioylsulfanyl-5,5,5-trifluoropentyl)phosphonic acid?
The canonical SMILES for (4-acetamido-2-ethoxycarbothioylsulfanyl-5,5,5-trifluoropentyl)phosphonic acid is CCOC(=S)SC(CC(NC(C)=O)C(F)(F)F)CP(=O)(O)O.
What is the InChIKey of (4-acetamido-2-ethoxycarbothioylsulfanyl-5,5,5-trifluoropentyl)phosphonic acid?
The InChIKey is UBYULXYDUULNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3NO5PS2/c1-3-19-9(21)22-7(5-20(16,17)18)4-8(10(11,12)13)14-6(2)15/h7-8H,3-5H2,1-2H3,(H,14,15)(H2,16,17,18).
What are the key properties of (4-acetamido-2-ethoxycarbothioylsulfanyl-5,5,5-trifluoropentyl)phosphonic acid?
(4-acetamido-2-ethoxycarbothioylsulfanyl-5,5,5-trifluoropentyl)phosphonic acid has a molecular weight of 383.35 g/mol, XLogP of 2.04, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamido-2-ethoxycarbothioylsulfanyl-5,5,5-trifluoropentyl)phosphonic acid is sourced from PubChem (CID 87529316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).