N-ethyl-6,6,6-trifluoro-1-methylsulfanylhexan-3-amine

C9H18F3NS — CID 105156389

IUPACN-ethyl-6,6,6-trifluoro-1-methylsulfanylhexan-3-amine
SMILESCCNC(CCSC)CCC(F)(F)F
InChIInChI=1S/C9H18F3NS/c1-3-13-8(5-7-14-2)4-6-9(10,11)12/h8,13H,3-7H2,1-2H3
InChIKeyAVNMXNUBWQOXCO-UHFFFAOYSA-N
MW229.31 g/mol
LogP3.06
Rot. Bonds7

About N-ethyl-6,6,6-trifluoro-1-methylsulfanylhexan-3-amine

N-ethyl-6,6,6-trifluoro-1-methylsulfanylhexan-3-amine (PubChem CID 105156389) has the molecular formula C9H18F3NS and a molecular weight of 229.31 g/mol. Its IUPAC name is N-ethyl-6,6,6-trifluoro-1-methylsulfanylhexan-3-amine.

Molecular Properties

Compound NameN-ethyl-6,6,6-trifluoro-1-methylsulfanylhexan-3-amine
PubChem CID105156389
Molecular FormulaC9H18F3NS
Molecular Weight229.31 g/mol
Exact Mass229.11
IUPAC NameN-ethyl-6,6,6-trifluoro-1-methylsulfanylhexan-3-amine
SMILESCCNC(CCSC)CCC(F)(F)F
InChIInChI=1S/C9H18F3NS/c1-3-13-8(5-7-14-2)4-6-9(10,11)12/h8,13H,3-7H2,1-2H3
InChIKeyAVNMXNUBWQOXCO-UHFFFAOYSA-N
XLogP3.06
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-6,6,6-trifluoro-1-methylsulfanylhexan-3-amine?
The IUPAC name of N-ethyl-6,6,6-trifluoro-1-methylsulfanylhexan-3-amine (CID 105156389) is N-ethyl-6,6,6-trifluoro-1-methylsulfanylhexan-3-amine.
What is the SMILES notation for N-ethyl-6,6,6-trifluoro-1-methylsulfanylhexan-3-amine?
The canonical SMILES for N-ethyl-6,6,6-trifluoro-1-methylsulfanylhexan-3-amine is CCNC(CCSC)CCC(F)(F)F.
What is the InChIKey of N-ethyl-6,6,6-trifluoro-1-methylsulfanylhexan-3-amine?
The InChIKey is AVNMXNUBWQOXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NS/c1-3-13-8(5-7-14-2)4-6-9(10,11)12/h8,13H,3-7H2,1-2H3.
What are the key properties of N-ethyl-6,6,6-trifluoro-1-methylsulfanylhexan-3-amine?
N-ethyl-6,6,6-trifluoro-1-methylsulfanylhexan-3-amine has a molecular weight of 229.31 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6,6,6-trifluoro-1-methylsulfanylhexan-3-amine is sourced from PubChem (CID 105156389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).