2,2-difluoro-N-[2-(thian-4-yl)ethyl]ethanamine

C9H17F2NS — CID 83145780

IUPAC2,2-difluoro-N-[2-(thian-4-yl)ethyl]ethanamine
SMILESFC(F)CNCCC1CCSCC1
InChIInChI=1S/C9H17F2NS/c10-9(11)7-12-4-1-8-2-5-13-6-3-8/h8-9,12H,1-7H2
InChIKeyHZTNFWKAXJGAAW-UHFFFAOYSA-N
MW209.30 g/mol
LogP2.37
Rot. Bonds5

About 2,2-difluoro-N-[2-(thian-4-yl)ethyl]ethanamine

2,2-difluoro-N-[2-(thian-4-yl)ethyl]ethanamine (PubChem CID 83145780) has the molecular formula C9H17F2NS and a molecular weight of 209.30 g/mol. Its IUPAC name is 2,2-difluoro-N-[2-(thian-4-yl)ethyl]ethanamine.

Molecular Properties

Compound Name2,2-difluoro-N-[2-(thian-4-yl)ethyl]ethanamine
PubChem CID83145780
Molecular FormulaC9H17F2NS
Molecular Weight209.30 g/mol
Exact Mass209.10
IUPAC Name2,2-difluoro-N-[2-(thian-4-yl)ethyl]ethanamine
SMILESFC(F)CNCCC1CCSCC1
InChIInChI=1S/C9H17F2NS/c10-9(11)7-12-4-1-8-2-5-13-6-3-8/h8-9,12H,1-7H2
InChIKeyHZTNFWKAXJGAAW-UHFFFAOYSA-N
XLogP2.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.30
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[2-(thian-4-yl)ethyl]ethanamine?
The IUPAC name of 2,2-difluoro-N-[2-(thian-4-yl)ethyl]ethanamine (CID 83145780) is 2,2-difluoro-N-[2-(thian-4-yl)ethyl]ethanamine.
What is the SMILES notation for 2,2-difluoro-N-[2-(thian-4-yl)ethyl]ethanamine?
The canonical SMILES for 2,2-difluoro-N-[2-(thian-4-yl)ethyl]ethanamine is FC(F)CNCCC1CCSCC1.
What is the InChIKey of 2,2-difluoro-N-[2-(thian-4-yl)ethyl]ethanamine?
The InChIKey is HZTNFWKAXJGAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F2NS/c10-9(11)7-12-4-1-8-2-5-13-6-3-8/h8-9,12H,1-7H2.
What are the key properties of 2,2-difluoro-N-[2-(thian-4-yl)ethyl]ethanamine?
2,2-difluoro-N-[2-(thian-4-yl)ethyl]ethanamine has a molecular weight of 209.30 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[2-(thian-4-yl)ethyl]ethanamine is sourced from PubChem (CID 83145780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).