(Z)-4-hexyl-2-tridecan-7-ylsulfanyl-N-(2,2,2-trifluoroethyl)dec-2-enamide

C31H58F3NOS — CID 166860269

IUPAC(Z)-4-hexyl-2-tridecan-7-ylsulfanyl-N-(2,2,2-trifluoroethyl)dec-2-enamide
SMILESCCCCCCC(/C=C(\SC(CCCCCC)CCCCCC)C(=O)NCC(F)(F)F)CCCCCC
InChIInChI=1S/C31H58F3NOS/c1-5-9-13-17-21-27(22-18-14-10-6-2)25-29(30(36)35-26-31(32,33)34)37-28(23-19-15-11-7-3)24-20-16-12-8-4/h25,27-28H,5-24,26H2,1-4H3,(H,35,36)/b29-25-
InChIKeyMRGUZKHFKOBMPE-GNVQSUKOSA-N
MW549.87 g/mol
LogP11.15
Rot. Bonds25

About (Z)-4-hexyl-2-tridecan-7-ylsulfanyl-N-(2,2,2-trifluoroethyl)dec-2-enamide

(Z)-4-hexyl-2-tridecan-7-ylsulfanyl-N-(2,2,2-trifluoroethyl)dec-2-enamide (PubChem CID 166860269) has the molecular formula C31H58F3NOS and a molecular weight of 549.87 g/mol. Its IUPAC name is (Z)-4-hexyl-2-tridecan-7-ylsulfanyl-N-(2,2,2-trifluoroethyl)dec-2-enamide.

Molecular Properties

Compound Name(Z)-4-hexyl-2-tridecan-7-ylsulfanyl-N-(2,2,2-trifluoroethyl)dec-2-enamide
PubChem CID166860269
Molecular FormulaC31H58F3NOS
Molecular Weight549.87 g/mol
Exact Mass549.42
IUPAC Name(Z)-4-hexyl-2-tridecan-7-ylsulfanyl-N-(2,2,2-trifluoroethyl)dec-2-enamide
SMILESCCCCCCC(/C=C(\SC(CCCCCC)CCCCCC)C(=O)NCC(F)(F)F)CCCCCC
InChIInChI=1S/C31H58F3NOS/c1-5-9-13-17-21-27(22-18-14-10-6-2)25-29(30(36)35-26-31(32,33)34)37-28(23-19-15-11-7-3)24-20-16-12-8-4/h25,27-28H,5-24,26H2,1-4H3,(H,35,36)/b29-25-
InChIKeyMRGUZKHFKOBMPE-GNVQSUKOSA-N
XLogP11.15
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.87
LogP ≤ 511.15
H-Bond Donors ≤ 51
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'}

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Related Compounds

S-pentadecan-7-yl ethanethioate
CID 171608325
S-triacontan-13-yl propanethioate
CID 57225678
3-(tert-butylamino)-2-oxo-N-(2,2,2-trifluoroethyl)hexanamide
CID 58363651
pentadecan-4-ylsulfanylurea
CID 175319931
2-methyl-4-propyldec-2-enoic acid
CID 173472927
nonan-3-ol;2,2,2-trifluoroacetic acid
CID 175151448
2-pentyl-1-[1-(2,2,2-trifluoroethylamino)cyclopropyl]octan-1-one
CID 130278913
2,2,2-trifluoro-N-icosylacetamide
CID 91692791
N-dodecyl-2-(18F)fluoro-2,2-difluoroacetamide
CID 177484696
2-methyl-4-octyltridec-2-enamide
CID 173039880
2,2,2-trifluoro-N-[7-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-11-(undecylamino)undecyl]acetamide
CID 139942199
2,2,2-trifluoro-N-[9-[7-(octylamino)heptyl]-16-[(2,2,2-trifluoroacetyl)amino]hexadecyl]acetamide
CID 139942216

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hexyl-2-tridecan-7-ylsulfanyl-N-(2,2,2-trifluoroethyl)dec-2-enamide?
The IUPAC name of (Z)-4-hexyl-2-tridecan-7-ylsulfanyl-N-(2,2,2-trifluoroethyl)dec-2-enamide (CID 166860269) is (Z)-4-hexyl-2-tridecan-7-ylsulfanyl-N-(2,2,2-trifluoroethyl)dec-2-enamide.
What is the SMILES notation for (Z)-4-hexyl-2-tridecan-7-ylsulfanyl-N-(2,2,2-trifluoroethyl)dec-2-enamide?
The canonical SMILES for (Z)-4-hexyl-2-tridecan-7-ylsulfanyl-N-(2,2,2-trifluoroethyl)dec-2-enamide is CCCCCCC(/C=C(\SC(CCCCCC)CCCCCC)C(=O)NCC(F)(F)F)CCCCCC.
What is the InChIKey of (Z)-4-hexyl-2-tridecan-7-ylsulfanyl-N-(2,2,2-trifluoroethyl)dec-2-enamide?
The InChIKey is MRGUZKHFKOBMPE-GNVQSUKOSA-N. The full InChI is InChI=1S/C31H58F3NOS/c1-5-9-13-17-21-27(22-18-14-10-6-2)25-29(30(36)35-26-31(32,33)34)37-28(23-19-15-11-7-3)24-20-16-12-8-4/h25,27-28H,5-24,26H2,1-4H3,(H,35,36)/b29-25-.
What are the key properties of (Z)-4-hexyl-2-tridecan-7-ylsulfanyl-N-(2,2,2-trifluoroethyl)dec-2-enamide?
(Z)-4-hexyl-2-tridecan-7-ylsulfanyl-N-(2,2,2-trifluoroethyl)dec-2-enamide has a molecular weight of 549.87 g/mol, XLogP of 11.15, 25 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hexyl-2-tridecan-7-ylsulfanyl-N-(2,2,2-trifluoroethyl)dec-2-enamide is sourced from PubChem (CID 166860269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).