2,2,2-trifluoro-N-(thian-3-ylmethyl)acetamide

C8H12F3NOS — CID 131008136

IUPAC2,2,2-trifluoro-N-(thian-3-ylmethyl)acetamide
SMILESO=C(NCC1CCCSC1)C(F)(F)F
InChIInChI=1S/C8H12F3NOS/c9-8(10,11)7(13)12-4-6-2-1-3-14-5-6/h6H,1-5H2,(H,12,13)
InChIKeyQGYKFYZQAXXDNV-UHFFFAOYSA-N
MW227.25 g/mol
LogP1.81
Rot. Bonds2

About 2,2,2-trifluoro-N-(thian-3-ylmethyl)acetamide

2,2,2-trifluoro-N-(thian-3-ylmethyl)acetamide (PubChem CID 131008136) has the molecular formula C8H12F3NOS and a molecular weight of 227.25 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-(thian-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-(thian-3-ylmethyl)acetamide
PubChem CID131008136
Molecular FormulaC8H12F3NOS
Molecular Weight227.25 g/mol
Exact Mass227.06
IUPAC Name2,2,2-trifluoro-N-(thian-3-ylmethyl)acetamide
SMILESO=C(NCC1CCCSC1)C(F)(F)F
InChIInChI=1S/C8H12F3NOS/c9-8(10,11)7(13)12-4-6-2-1-3-14-5-6/h6H,1-5H2,(H,12,13)
InChIKeyQGYKFYZQAXXDNV-UHFFFAOYSA-N
XLogP1.81
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.25
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(cyclobutylmethyl)-2-(trifluoromethylsulfanyl)acetamide
CID 51078951
4,6-Difluoro-3-methyl-5-methylsulfanylpiperidin-2-one
CID 170011782
N-(cyclopentylmethyl)-2-(trifluoromethylsulfanyl)acetamide
CID 53516612
2,2,2-trifluoro-N-[(2-methylthiolan-2-yl)methyl]acetamide
CID 80528824
2,2,2-trifluoro-N-(thian-2-ylmethyl)acetamide
CID 80612943
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
2,2,3,3-tetrafluoro-N-(thian-2-ylmethyl)propanamide
CID 104440494

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-(thian-3-ylmethyl)acetamide?
The IUPAC name of 2,2,2-trifluoro-N-(thian-3-ylmethyl)acetamide (CID 131008136) is 2,2,2-trifluoro-N-(thian-3-ylmethyl)acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-(thian-3-ylmethyl)acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-(thian-3-ylmethyl)acetamide is O=C(NCC1CCCSC1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-(thian-3-ylmethyl)acetamide?
The InChIKey is QGYKFYZQAXXDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NOS/c9-8(10,11)7(13)12-4-6-2-1-3-14-5-6/h6H,1-5H2,(H,12,13).
What are the key properties of 2,2,2-trifluoro-N-(thian-3-ylmethyl)acetamide?
2,2,2-trifluoro-N-(thian-3-ylmethyl)acetamide has a molecular weight of 227.25 g/mol, XLogP of 1.81, 2 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-(thian-3-ylmethyl)acetamide is sourced from PubChem (CID 131008136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).