N-(2-ethylsulfanylethyl)-2,2,2-trifluoro-N-methylacetamide

C7H12F3NOS — CID 58534917

IUPACN-(2-ethylsulfanylethyl)-2,2,2-trifluoro-N-methylacetamide
SMILESCCSCCN(C)C(=O)C(F)(F)F
InChIInChI=1S/C7H12F3NOS/c1-3-13-5-4-11(2)6(12)7(8,9)10/h3-5H2,1-2H3
InChIKeyMBQIRUGMSNVGOT-UHFFFAOYSA-N
MW215.24 g/mol
LogP1.76
Rot. Bonds4

About N-(2-ethylsulfanylethyl)-2,2,2-trifluoro-N-methylacetamide

N-(2-ethylsulfanylethyl)-2,2,2-trifluoro-N-methylacetamide (PubChem CID 58534917) has the molecular formula C7H12F3NOS and a molecular weight of 215.24 g/mol. Its IUPAC name is N-(2-ethylsulfanylethyl)-2,2,2-trifluoro-N-methylacetamide.

Molecular Properties

Compound NameN-(2-ethylsulfanylethyl)-2,2,2-trifluoro-N-methylacetamide
PubChem CID58534917
Molecular FormulaC7H12F3NOS
Molecular Weight215.24 g/mol
Exact Mass215.06
IUPAC NameN-(2-ethylsulfanylethyl)-2,2,2-trifluoro-N-methylacetamide
SMILESCCSCCN(C)C(=O)C(F)(F)F
InChIInChI=1S/C7H12F3NOS/c1-3-13-5-4-11(2)6(12)7(8,9)10/h3-5H2,1-2H3
InChIKeyMBQIRUGMSNVGOT-UHFFFAOYSA-N
XLogP1.76
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.24
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Acetamide, N,N-diethyl-2-methylthio-
CID 139804
N,N-diethyl-2,2-difluoro-2-pentylsulfanylacetamide
CID 15152842
N-[2-(Methylthio)ethyl]-N-(cyanomethyl)trifluoroacetamide
CID 21303222
N-(2-ethylsulfanylethyl)-2,2,2-trifluoroacetamide
CID 88871209
2,2-Difluoro-1-thiomorpholin-4-ylpropan-1-one
CID 89027809
S-methyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]ethanethioate
CID 139320665
N,N-diethyl-2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)acetamide
CID 21235246
2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-N,N-dipropylacetamide
CID 21235247
1-Thiomorpholin-4-yl-2-(trifluoromethylsulfanyl)ethanone
CID 51083055
2,2,2-Trifluoro-1-thiomorpholin-4-ylethanone
CID 62727859
1-(2,6-Dimethylthiomorpholin-4-yl)-2,2,2-trifluoroethanone
CID 64592651
N-methyl-2-sulfanyl-N-(3,3,3-trifluoropropyl)acetamide
CID 65627426

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylsulfanylethyl)-2,2,2-trifluoro-N-methylacetamide?
The IUPAC name of N-(2-ethylsulfanylethyl)-2,2,2-trifluoro-N-methylacetamide (CID 58534917) is N-(2-ethylsulfanylethyl)-2,2,2-trifluoro-N-methylacetamide.
What is the SMILES notation for N-(2-ethylsulfanylethyl)-2,2,2-trifluoro-N-methylacetamide?
The canonical SMILES for N-(2-ethylsulfanylethyl)-2,2,2-trifluoro-N-methylacetamide is CCSCCN(C)C(=O)C(F)(F)F.
What is the InChIKey of N-(2-ethylsulfanylethyl)-2,2,2-trifluoro-N-methylacetamide?
The InChIKey is MBQIRUGMSNVGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NOS/c1-3-13-5-4-11(2)6(12)7(8,9)10/h3-5H2,1-2H3.
What are the key properties of N-(2-ethylsulfanylethyl)-2,2,2-trifluoro-N-methylacetamide?
N-(2-ethylsulfanylethyl)-2,2,2-trifluoro-N-methylacetamide has a molecular weight of 215.24 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylsulfanylethyl)-2,2,2-trifluoro-N-methylacetamide is sourced from PubChem (CID 58534917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).