2,2,2-trifluoro-N-methyl-N-(thian-4-yl)acetamide

C8H12F3NOS — CID 164649544

IUPAC2,2,2-trifluoro-N-methyl-N-(thian-4-yl)acetamide
SMILESCN(C(=O)C(F)(F)F)C1CCSCC1
InChIInChI=1S/C8H12F3NOS/c1-12(7(13)8(9,10)11)6-2-4-14-5-3-6/h6H,2-5H2,1H3
InChIKeyBNNRFWALDLLPEZ-UHFFFAOYSA-N
MW227.25 g/mol
LogP1.90
Rot. Bonds1

About 2,2,2-trifluoro-N-methyl-N-(thian-4-yl)acetamide

2,2,2-trifluoro-N-methyl-N-(thian-4-yl)acetamide (PubChem CID 164649544) has the molecular formula C8H12F3NOS and a molecular weight of 227.25 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-methyl-N-(thian-4-yl)acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-methyl-N-(thian-4-yl)acetamide
PubChem CID164649544
Molecular FormulaC8H12F3NOS
Molecular Weight227.25 g/mol
Exact Mass227.06
IUPAC Name2,2,2-trifluoro-N-methyl-N-(thian-4-yl)acetamide
SMILESCN(C(=O)C(F)(F)F)C1CCSCC1
InChIInChI=1S/C8H12F3NOS/c1-12(7(13)8(9,10)11)6-2-4-14-5-3-6/h6H,2-5H2,1H3
InChIKeyBNNRFWALDLLPEZ-UHFFFAOYSA-N
XLogP1.90
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.25
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-methyl-N-(thian-4-yl)acetamide?
The IUPAC name of 2,2,2-trifluoro-N-methyl-N-(thian-4-yl)acetamide (CID 164649544) is 2,2,2-trifluoro-N-methyl-N-(thian-4-yl)acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-methyl-N-(thian-4-yl)acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-methyl-N-(thian-4-yl)acetamide is CN(C(=O)C(F)(F)F)C1CCSCC1.
What is the InChIKey of 2,2,2-trifluoro-N-methyl-N-(thian-4-yl)acetamide?
The InChIKey is BNNRFWALDLLPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NOS/c1-12(7(13)8(9,10)11)6-2-4-14-5-3-6/h6H,2-5H2,1H3.
What are the key properties of 2,2,2-trifluoro-N-methyl-N-(thian-4-yl)acetamide?
2,2,2-trifluoro-N-methyl-N-(thian-4-yl)acetamide has a molecular weight of 227.25 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-methyl-N-(thian-4-yl)acetamide is sourced from PubChem (CID 164649544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).