5-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecanethioylamino)-2-methylidenepentanoic acid

C19H14F21NO2S — CID 54396627

IUPAC5-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecanethioylamino)-2-methylidenepentanoic acid
SMILESC=C(CCCNC(=S)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C19H14F21NO2S/c1-7(9(42)43)3-2-6-41-8(44)4-5-10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)16(32,33)17(34,35)18(36,37)19(38,39)40/h1-6H2,(H,41,44)(H,42,43)
InChIKeyVKKULXAJXQJZCC-UHFFFAOYSA-N
MW719.35 g/mol
LogP8.38
Rot. Bonds16

About 5-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecanethioylamino)-2-methylidenepentanoic acid

5-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecanethioylamino)-2-methylidenepentanoic acid (PubChem CID 54396627) has the molecular formula C19H14F21NO2S and a molecular weight of 719.35 g/mol. Its IUPAC name is 5-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecanethioylamino)-2-methylidenepentanoic acid.

Molecular Properties

Compound Name5-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecanethioylamino)-2-methylidenepentanoic acid
PubChem CID54396627
Molecular FormulaC19H14F21NO2S
Molecular Weight719.35 g/mol
Exact Mass719.04
IUPAC Name5-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecanethioylamino)-2-methylidenepentanoic acid
SMILESC=C(CCCNC(=S)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C19H14F21NO2S/c1-7(9(42)43)3-2-6-41-8(44)4-5-10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)16(32,33)17(34,35)18(36,37)19(38,39)40/h1-6H2,(H,41,44)(H,42,43)
InChIKeyVKKULXAJXQJZCC-UHFFFAOYSA-N
XLogP8.38
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.35
LogP ≤ 58.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecanethioylamino)-2-methylidenepentanoic acid with MolForge

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Related Compounds

5,5,6,6,7,7,8,8,9,9,11,11,12,12,13,13,14,14,14-nonadecafluoro-2-methylidenetetradecanoic acid
CID 118223460
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-tricosafluoro-2-methylidenetetradecanoic acid
CID 18365732
N-(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl)-2-methylprop-2-enamide
CID 21020737
ethyl prop-2-enoate;5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluoro-2-methylidenetetradecanoic acid
CID 161318956
N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)acetamide
CID 140506474
2-methylidene-5-(2-methylprop-2-enoylamino)pentanoic acid
CID 18407922
2-(propanethioylamino)ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylidenenonanoate
CID 54514910
12,12,12-trifluoro-2-methylidenedodecanoic acid
CID 150365035
5,5,6,6,7,7,8,8,9,9,9-undecafluorononanoic acid
CID 18469837
6-[methyl-bis(3,3,4,4,4-pentafluorobutyl)silyl]-2-methylidenehexanoic acid
CID 19816645
2-hydroxy-3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecanoylsulfanyl)propanoic acid
CID 163324166
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate
CID 3764764

Frequently Asked Questions

What is the IUPAC name of 5-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecanethioylamino)-2-methylidenepentanoic acid?
The IUPAC name of 5-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecanethioylamino)-2-methylidenepentanoic acid (CID 54396627) is 5-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecanethioylamino)-2-methylidenepentanoic acid.
What is the SMILES notation for 5-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecanethioylamino)-2-methylidenepentanoic acid?
The canonical SMILES for 5-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecanethioylamino)-2-methylidenepentanoic acid is C=C(CCCNC(=S)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of 5-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecanethioylamino)-2-methylidenepentanoic acid?
The InChIKey is VKKULXAJXQJZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F21NO2S/c1-7(9(42)43)3-2-6-41-8(44)4-5-10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)16(32,33)17(34,35)18(36,37)19(38,39)40/h1-6H2,(H,41,44)(H,42,43).
What are the key properties of 5-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecanethioylamino)-2-methylidenepentanoic acid?
5-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecanethioylamino)-2-methylidenepentanoic acid has a molecular weight of 719.35 g/mol, XLogP of 8.38, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecanethioylamino)-2-methylidenepentanoic acid is sourced from PubChem (CID 54396627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).