2-(4,4-difluorothian-3-yl)ethanamine

C7H13F2NS — CID 84768506

IUPAC2-(4,4-difluorothian-3-yl)ethanamine
SMILESNCCC1CSCCC1(F)F
InChIInChI=1S/C7H13F2NS/c8-7(9)2-4-11-5-6(7)1-3-10/h6H,1-5,10H2
InChIKeyKZVVHWINMCFNCO-UHFFFAOYSA-N
MW181.25 g/mol
LogP1.72
Rot. Bonds2

About 2-(4,4-difluorothian-3-yl)ethanamine

2-(4,4-difluorothian-3-yl)ethanamine (PubChem CID 84768506) has the molecular formula C7H13F2NS and a molecular weight of 181.25 g/mol. Its IUPAC name is 2-(4,4-difluorothian-3-yl)ethanamine.

Molecular Properties

Compound Name2-(4,4-difluorothian-3-yl)ethanamine
PubChem CID84768506
Molecular FormulaC7H13F2NS
Molecular Weight181.25 g/mol
Exact Mass181.07
IUPAC Name2-(4,4-difluorothian-3-yl)ethanamine
SMILESNCCC1CSCCC1(F)F
InChIInChI=1S/C7H13F2NS/c8-7(9)2-4-11-5-6(7)1-3-10/h6H,1-5,10H2
InChIKeyKZVVHWINMCFNCO-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-(4,4-difluorothian-3-yl)ethanamine?
The IUPAC name of 2-(4,4-difluorothian-3-yl)ethanamine (CID 84768506) is 2-(4,4-difluorothian-3-yl)ethanamine.
What is the SMILES notation for 2-(4,4-difluorothian-3-yl)ethanamine?
The canonical SMILES for 2-(4,4-difluorothian-3-yl)ethanamine is NCCC1CSCCC1(F)F.
What is the InChIKey of 2-(4,4-difluorothian-3-yl)ethanamine?
The InChIKey is KZVVHWINMCFNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2NS/c8-7(9)2-4-11-5-6(7)1-3-10/h6H,1-5,10H2.
What are the key properties of 2-(4,4-difluorothian-3-yl)ethanamine?
2-(4,4-difluorothian-3-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-(4,4-difluorothian-3-yl)ethanamine is sourced from PubChem (CID 84768506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).