2,2,2-trifluoro-N-[2-(thian-4-yl)ethyl]acetamide

C9H14F3NOS — CID 163736316

IUPAC2,2,2-trifluoro-N-[2-(thian-4-yl)ethyl]acetamide
SMILESO=C(NCCC1CCSCC1)C(F)(F)F
InChIInChI=1S/C9H14F3NOS/c10-9(11,12)8(14)13-4-1-7-2-5-15-6-3-7/h7H,1-6H2,(H,13,14)
InChIKeyKZEBXJSKPYSTIM-UHFFFAOYSA-N
MW241.28 g/mol
LogP2.20
Rot. Bonds3

About 2,2,2-trifluoro-N-[2-(thian-4-yl)ethyl]acetamide

2,2,2-trifluoro-N-[2-(thian-4-yl)ethyl]acetamide (PubChem CID 163736316) has the molecular formula C9H14F3NOS and a molecular weight of 241.28 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-(thian-4-yl)ethyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-(thian-4-yl)ethyl]acetamide
PubChem CID163736316
Molecular FormulaC9H14F3NOS
Molecular Weight241.28 g/mol
Exact Mass241.07
IUPAC Name2,2,2-trifluoro-N-[2-(thian-4-yl)ethyl]acetamide
SMILESO=C(NCCC1CCSCC1)C(F)(F)F
InChIInChI=1S/C9H14F3NOS/c10-9(11,12)8(14)13-4-1-7-2-5-15-6-3-7/h7H,1-6H2,(H,13,14)
InChIKeyKZEBXJSKPYSTIM-UHFFFAOYSA-N
XLogP2.20
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.28
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(cyclobutylmethyl)-2-(trifluoromethylsulfanyl)acetamide
CID 51078951
N-(cyclopentylmethyl)-2-(trifluoromethylsulfanyl)acetamide
CID 53516612
2-methyl-3-methylsulfanyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]propanamide
CID 71983925
2,2,2-trifluoro-N-(thian-2-ylmethyl)acetamide
CID 80612943
(2R)-2-methyl-3-methylsulfanyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]propanamide
CID 95933849
(2S)-2-methyl-3-methylsulfanyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]propanamide
CID 95933850
2,2-difluoro-N-(thian-2-ylmethyl)acetamide
CID 103515852
2,2-difluoro-N-[(2-methylthiolan-2-yl)methyl]acetamide
CID 103515857
2,2-difluoro-N-(thian-4-ylmethyl)acetamide
CID 103516063
2,2-difluoro-N-(thian-3-yl)acetamide
CID 103516076
N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-4-carboxamide
CID 103630028
2,2,3,3-tetrafluoro-N-(thian-4-ylmethyl)propanamide
CID 103733806

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-(thian-4-yl)ethyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[2-(thian-4-yl)ethyl]acetamide (CID 163736316) is 2,2,2-trifluoro-N-[2-(thian-4-yl)ethyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-(thian-4-yl)ethyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[2-(thian-4-yl)ethyl]acetamide is O=C(NCCC1CCSCC1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[2-(thian-4-yl)ethyl]acetamide?
The InChIKey is KZEBXJSKPYSTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NOS/c10-9(11,12)8(14)13-4-1-7-2-5-15-6-3-7/h7H,1-6H2,(H,13,14).
What are the key properties of 2,2,2-trifluoro-N-[2-(thian-4-yl)ethyl]acetamide?
2,2,2-trifluoro-N-[2-(thian-4-yl)ethyl]acetamide has a molecular weight of 241.28 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-(thian-4-yl)ethyl]acetamide is sourced from PubChem (CID 163736316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).