2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol

C8H14F3NS — CID 103073353

IUPAC2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN(CC)CC(F)(F)F
InChIInChI=1S/C8H14F3NS/c1-3-12(4-7(2)5-13)6-8(9,10)11/h13H,2-6H2,1H3
InChIKeyWGSYHKHQUFDTRY-UHFFFAOYSA-N
MW213.27 g/mol
LogP2.36
Rot. Bonds5

About 2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol

2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol (PubChem CID 103073353) has the molecular formula C8H14F3NS and a molecular weight of 213.27 g/mol. Its IUPAC name is 2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol
PubChem CID103073353
Molecular FormulaC8H14F3NS
Molecular Weight213.27 g/mol
Exact Mass213.08
IUPAC Name2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN(CC)CC(F)(F)F
InChIInChI=1S/C8H14F3NS/c1-3-12(4-7(2)5-13)6-8(9,10)11/h13H,2-6H2,1H3
InChIKeyWGSYHKHQUFDTRY-UHFFFAOYSA-N
XLogP2.36
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.27
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-Methyl-1-(3,3,3-trifluoropropylsulfanyl)-2,5-dihydropyrrole
CID 156798335
4-[Methyl(3,3,3-trifluoropropyl)amino]but-2-ene-1-thiol
CID 80017022
4-[Propyl(2,2,2-trifluoroethyl)amino]but-2-ene-1-thiol
CID 80020807
4-[Ethyl(2,2,2-trifluoroethyl)amino]but-2-ene-1-thiol
CID 80020923
2-[[Methyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol
CID 103073309
2-[[Propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol
CID 103073352
2-[[Cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol
CID 103073355
2-[[Propyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol
CID 103073357
2-[[Methyl(3,3,3-trifluoropropyl)amino]methyl]prop-2-ene-1-thiol
CID 103073482
2-[[2,2-Difluoroethyl(methyl)amino]methyl]prop-2-ene-1-thiol
CID 103073550
2-[(3,3-Difluoropyrrolidin-1-yl)methyl]prop-2-ene-1-thiol
CID 131142913
(E)-3-[ethyl(methyl)amino]-2-methylprop-1-ene-1-thiol
CID 89224851

Frequently Asked Questions

What is the IUPAC name of 2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol?
The IUPAC name of 2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol (CID 103073353) is 2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol.
What is the SMILES notation for 2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol?
The canonical SMILES for 2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol is C=C(CS)CN(CC)CC(F)(F)F.
What is the InChIKey of 2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol?
The InChIKey is WGSYHKHQUFDTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NS/c1-3-12(4-7(2)5-13)6-8(9,10)11/h13H,2-6H2,1H3.
What are the key properties of 2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol?
2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol has a molecular weight of 213.27 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol is sourced from PubChem (CID 103073353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).