3,3,3-trifluoro-2-(thian-4-yl)propan-1-amine

C8H14F3NS — CID 83821290

IUPAC3,3,3-trifluoro-2-(thian-4-yl)propan-1-amine
SMILESNCC(C1CCSCC1)C(F)(F)F
InChIInChI=1S/C8H14F3NS/c9-8(10,11)7(5-12)6-1-3-13-4-2-6/h6-7H,1-5,12H2
InChIKeyVDLSJBUGNUHLGO-UHFFFAOYSA-N
MW213.27 g/mol
LogP2.27
Rot. Bonds2

About 3,3,3-trifluoro-2-(thian-4-yl)propan-1-amine

3,3,3-trifluoro-2-(thian-4-yl)propan-1-amine (PubChem CID 83821290) has the molecular formula C8H14F3NS and a molecular weight of 213.27 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(thian-4-yl)propan-1-amine.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(thian-4-yl)propan-1-amine
PubChem CID83821290
Molecular FormulaC8H14F3NS
Molecular Weight213.27 g/mol
Exact Mass213.08
IUPAC Name3,3,3-trifluoro-2-(thian-4-yl)propan-1-amine
SMILESNCC(C1CCSCC1)C(F)(F)F
InChIInChI=1S/C8H14F3NS/c9-8(10,11)7(5-12)6-1-3-13-4-2-6/h6-7H,1-5,12H2
InChIKeyVDLSJBUGNUHLGO-UHFFFAOYSA-N
XLogP2.27
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.27
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(thian-4-yl)propan-1-amine?
The IUPAC name of 3,3,3-trifluoro-2-(thian-4-yl)propan-1-amine (CID 83821290) is 3,3,3-trifluoro-2-(thian-4-yl)propan-1-amine.
What is the SMILES notation for 3,3,3-trifluoro-2-(thian-4-yl)propan-1-amine?
The canonical SMILES for 3,3,3-trifluoro-2-(thian-4-yl)propan-1-amine is NCC(C1CCSCC1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(thian-4-yl)propan-1-amine?
The InChIKey is VDLSJBUGNUHLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NS/c9-8(10,11)7(5-12)6-1-3-13-4-2-6/h6-7H,1-5,12H2.
What are the key properties of 3,3,3-trifluoro-2-(thian-4-yl)propan-1-amine?
3,3,3-trifluoro-2-(thian-4-yl)propan-1-amine has a molecular weight of 213.27 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(thian-4-yl)propan-1-amine is sourced from PubChem (CID 83821290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).