2-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propanamide

C8H14F3NO2S — CID 78873883

IUPAC2-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propanamide
SMILESCSC(C)C(=O)NCCOCC(F)(F)F
InChIInChI=1S/C8H14F3NO2S/c1-6(15-2)7(13)12-3-4-14-5-8(9,10)11/h6H,3-5H2,1-2H3,(H,12,13)
InChIKeyVVTJZRAYFPAZFW-UHFFFAOYSA-N
MW245.27 g/mol
LogP1.43
Rot. Bonds6

About 2-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propanamide

2-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propanamide (PubChem CID 78873883) has the molecular formula C8H14F3NO2S and a molecular weight of 245.27 g/mol. Its IUPAC name is 2-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propanamide.

Molecular Properties

Compound Name2-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propanamide
PubChem CID78873883
Molecular FormulaC8H14F3NO2S
Molecular Weight245.27 g/mol
Exact Mass245.07
IUPAC Name2-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propanamide
SMILESCSC(C)C(=O)NCCOCC(F)(F)F
InChIInChI=1S/C8H14F3NO2S/c1-6(15-2)7(13)12-3-4-14-5-8(9,10)11/h6H,3-5H2,1-2H3,(H,12,13)
InChIKeyVVTJZRAYFPAZFW-UHFFFAOYSA-N
XLogP1.43
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(Dimethylamino)ethyl 3-[2-[(2,2,2-trifluoroacetyl)amino]ethylsulfanyl]propanoate
CID 141478781
2,2,2-trifluoro-N-[2-(3-methoxypropylsulfanyl)ethyl]acetamide
CID 141666960
2-[(2,2-Difluoro-2-methylsulfanylacetyl)amino]ethyl 2-methylpropanoate
CID 146374467
Ethyl 2-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]sulfanylacetate
CID 60353574
2-sulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]acetamide
CID 65626631
2-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]acetamide
CID 78846856
2-tert-butylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]acetamide
CID 78846859
3-ethylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propanamide
CID 78886853
2-propylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]acetamide
CID 78894174
3-ethylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propanamide
CID 78896721
2-propylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide
CID 78896820
2-tert-butylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide
CID 86929052

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propanamide?
The IUPAC name of 2-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propanamide (CID 78873883) is 2-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propanamide.
What is the SMILES notation for 2-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propanamide?
The canonical SMILES for 2-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propanamide is CSC(C)C(=O)NCCOCC(F)(F)F.
What is the InChIKey of 2-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propanamide?
The InChIKey is VVTJZRAYFPAZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO2S/c1-6(15-2)7(13)12-3-4-14-5-8(9,10)11/h6H,3-5H2,1-2H3,(H,12,13).
What are the key properties of 2-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propanamide?
2-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propanamide has a molecular weight of 245.27 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propanamide is sourced from PubChem (CID 78873883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).