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

C7H12F3NS — CID 103073309

IUPAC2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN(C)CC(F)(F)F
InChIInChI=1S/C7H12F3NS/c1-6(4-12)3-11(2)5-7(8,9)10/h12H,1,3-5H2,2H3
InChIKeyNWUOBAYMGVRQET-UHFFFAOYSA-N
MW199.24 g/mol
LogP1.97
Rot. Bonds4

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

2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol (PubChem CID 103073309) has the molecular formula C7H12F3NS and a molecular weight of 199.24 g/mol. Its IUPAC name is 2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol
PubChem CID103073309
Molecular FormulaC7H12F3NS
Molecular Weight199.24 g/mol
Exact Mass199.06
IUPAC Name2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN(C)CC(F)(F)F
InChIInChI=1S/C7H12F3NS/c1-6(4-12)3-11(2)5-7(8,9)10/h12H,1,3-5H2,2H3
InChIKeyNWUOBAYMGVRQET-UHFFFAOYSA-N
XLogP1.97
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.24
LogP ≤ 51.97
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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Frequently Asked Questions

What is the IUPAC name of 2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol?
The IUPAC name of 2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol (CID 103073309) is 2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol.
What is the SMILES notation for 2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol?
The canonical SMILES for 2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol is C=C(CS)CN(C)CC(F)(F)F.
What is the InChIKey of 2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol?
The InChIKey is NWUOBAYMGVRQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NS/c1-6(4-12)3-11(2)5-7(8,9)10/h12H,1,3-5H2,2H3.
What are the key properties of 2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol?
2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol has a molecular weight of 199.24 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol is sourced from PubChem (CID 103073309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).