2,2-difluoro-2-(thian-4-yl)ethanamine

C7H13F2NS — CID 105439610

IUPAC2,2-difluoro-2-(thian-4-yl)ethanamine
SMILESNCC(F)(F)C1CCSCC1
InChIInChI=1S/C7H13F2NS/c8-7(9,5-10)6-1-3-11-4-2-6/h6H,1-5,10H2
InChIKeyDYUVSRVKGBQFCN-UHFFFAOYSA-N
MW181.25 g/mol
LogP1.72
Rot. Bonds2

About 2,2-difluoro-2-(thian-4-yl)ethanamine

2,2-difluoro-2-(thian-4-yl)ethanamine (PubChem CID 105439610) has the molecular formula C7H13F2NS and a molecular weight of 181.25 g/mol. Its IUPAC name is 2,2-difluoro-2-(thian-4-yl)ethanamine.

Molecular Properties

Compound Name2,2-difluoro-2-(thian-4-yl)ethanamine
PubChem CID105439610
Molecular FormulaC7H13F2NS
Molecular Weight181.25 g/mol
Exact Mass181.07
IUPAC Name2,2-difluoro-2-(thian-4-yl)ethanamine
SMILESNCC(F)(F)C1CCSCC1
InChIInChI=1S/C7H13F2NS/c8-7(9,5-10)6-1-3-11-4-2-6/h6H,1-5,10H2
InChIKeyDYUVSRVKGBQFCN-UHFFFAOYSA-N
XLogP1.72
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.25
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-(thian-4-yl)ethanamine?
The IUPAC name of 2,2-difluoro-2-(thian-4-yl)ethanamine (CID 105439610) is 2,2-difluoro-2-(thian-4-yl)ethanamine.
What is the SMILES notation for 2,2-difluoro-2-(thian-4-yl)ethanamine?
The canonical SMILES for 2,2-difluoro-2-(thian-4-yl)ethanamine is NCC(F)(F)C1CCSCC1.
What is the InChIKey of 2,2-difluoro-2-(thian-4-yl)ethanamine?
The InChIKey is DYUVSRVKGBQFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2NS/c8-7(9,5-10)6-1-3-11-4-2-6/h6H,1-5,10H2.
What are the key properties of 2,2-difluoro-2-(thian-4-yl)ethanamine?
2,2-difluoro-2-(thian-4-yl)ethanamine has a molecular weight of 181.25 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-(thian-4-yl)ethanamine is sourced from PubChem (CID 105439610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).