ethane;S-(2,2,2-trifluoroethyl) 6-[(2-butoxy-2-methylpropanoyl)amino]hexanethioate

C20H40F3NO3S — CID 142904614

IUPACethane;S-(2,2,2-trifluoroethyl) 6-[(2-butoxy-2-methylpropanoyl)amino]hexanethioate
SMILESCC.CC.CCCCOC(C)(C)C(=O)NCCCCCC(=O)SCC(F)(F)F
InChIInChI=1S/C16H28F3NO3S.2C2H6/c1-4-5-11-23-15(2,3)14(22)20-10-8-6-7-9-13(21)24-12-16(17,18)19;2*1-2/h4-12H2,1-3H3,(H,20,22);2*1-2H3
InChIKeyXBLPJLIYQWKCLY-UHFFFAOYSA-N
MW431.61 g/mol
LogP6.13
Rot. Bonds12

About ethane;S-(2,2,2-trifluoroethyl) 6-[(2-butoxy-2-methylpropanoyl)amino]hexanethioate

ethane;S-(2,2,2-trifluoroethyl) 6-[(2-butoxy-2-methylpropanoyl)amino]hexanethioate (PubChem CID 142904614) has the molecular formula C20H40F3NO3S and a molecular weight of 431.61 g/mol. Its IUPAC name is ethane;S-(2,2,2-trifluoroethyl) 6-[(2-butoxy-2-methylpropanoyl)amino]hexanethioate.

Molecular Properties

Compound Nameethane;S-(2,2,2-trifluoroethyl) 6-[(2-butoxy-2-methylpropanoyl)amino]hexanethioate
PubChem CID142904614
Molecular FormulaC20H40F3NO3S
Molecular Weight431.61 g/mol
Exact Mass431.27
IUPAC Nameethane;S-(2,2,2-trifluoroethyl) 6-[(2-butoxy-2-methylpropanoyl)amino]hexanethioate
SMILESCC.CC.CCCCOC(C)(C)C(=O)NCCCCCC(=O)SCC(F)(F)F
InChIInChI=1S/C16H28F3NO3S.2C2H6/c1-4-5-11-23-15(2,3)14(22)20-10-8-6-7-9-13(21)24-12-16(17,18)19;2*1-2/h4-12H2,1-3H3,(H,20,22);2*1-2H3
InChIKeyXBLPJLIYQWKCLY-UHFFFAOYSA-N
XLogP6.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.61
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3,4,4,5,5-octafluoro-N,N'-dioctylhexanediamide
CID 4134116
2,2,2-trifluoro-N-icosylacetamide
CID 91692791
N-dodecyl-2-(18F)fluoro-2,2-difluoroacetamide
CID 177484696
2,2,3,3,4,4,5,5,6,6-decafluoro-N,N'-diheptylheptanediamide
CID 5227382
2,2-dimethyl-N-tetradecylpropanamide
CID 11220230
2,3,3,3-tetrafluoro-N-hexyl-2-(trioxidanylsulfanyl)propanamide
CID 20734530
butane;2,2-dimethyl-3-(3-methylhexan-3-yloxy)-N-nonylpropanamide;ethane
CID 177149883
(2,3,4,5,6-pentafluorophenyl) 6-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]amino]hexanoate
CID 142252265
2-amino-3,3,3-trifluoro-2-methyl-N-pentylpropanamide
CID 79796676
2,2,3,3,4,4-hexafluoro-N-octadecylbutanamide
CID 4674729
N-dodecyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide
CID 4072472
butyl N-[7-[(2,2,2-trifluoroacetyl)amino]heptyl]-N-[8-[(2,2,2-trifluoroacetyl)amino]octyl]carbamate
CID 162144801

Frequently Asked Questions

What is the IUPAC name of ethane;S-(2,2,2-trifluoroethyl) 6-[(2-butoxy-2-methylpropanoyl)amino]hexanethioate?
The IUPAC name of ethane;S-(2,2,2-trifluoroethyl) 6-[(2-butoxy-2-methylpropanoyl)amino]hexanethioate (CID 142904614) is ethane;S-(2,2,2-trifluoroethyl) 6-[(2-butoxy-2-methylpropanoyl)amino]hexanethioate.
What is the SMILES notation for ethane;S-(2,2,2-trifluoroethyl) 6-[(2-butoxy-2-methylpropanoyl)amino]hexanethioate?
The canonical SMILES for ethane;S-(2,2,2-trifluoroethyl) 6-[(2-butoxy-2-methylpropanoyl)amino]hexanethioate is CC.CC.CCCCOC(C)(C)C(=O)NCCCCCC(=O)SCC(F)(F)F.
What is the InChIKey of ethane;S-(2,2,2-trifluoroethyl) 6-[(2-butoxy-2-methylpropanoyl)amino]hexanethioate?
The InChIKey is XBLPJLIYQWKCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F3NO3S.2C2H6/c1-4-5-11-23-15(2,3)14(22)20-10-8-6-7-9-13(21)24-12-16(17,18)19;2*1-2/h4-12H2,1-3H3,(H,20,22);2*1-2H3.
What are the key properties of ethane;S-(2,2,2-trifluoroethyl) 6-[(2-butoxy-2-methylpropanoyl)amino]hexanethioate?
ethane;S-(2,2,2-trifluoroethyl) 6-[(2-butoxy-2-methylpropanoyl)amino]hexanethioate has a molecular weight of 431.61 g/mol, XLogP of 6.13, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;S-(2,2,2-trifluoroethyl) 6-[(2-butoxy-2-methylpropanoyl)amino]hexanethioate is sourced from PubChem (CID 142904614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).