2-[[methyl(3,3,3-trifluoropropyl)amino]methyl]prop-2-ene-1-thiol

C8H14F3NS — CID 103073482

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

About 2-[[methyl(3,3,3-trifluoropropyl)amino]methyl]prop-2-ene-1-thiol

2-[[methyl(3,3,3-trifluoropropyl)amino]methyl]prop-2-ene-1-thiol (PubChem CID 103073482) has the molecular formula C8H14F3NS and a molecular weight of 213.27 g/mol. Its IUPAC name is 2-[[methyl(3,3,3-trifluoropropyl)amino]methyl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-[[methyl(3,3,3-trifluoropropyl)amino]methyl]prop-2-ene-1-thiol
PubChem CID103073482
Molecular FormulaC8H14F3NS
Molecular Weight213.27 g/mol
Exact Mass213.08
IUPAC Name2-[[methyl(3,3,3-trifluoropropyl)amino]methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN(C)CCC(F)(F)F
InChIInChI=1S/C8H14F3NS/c1-7(6-13)5-12(2)4-3-8(9,10)11/h13H,1,3-6H2,2H3
InChIKeyFAWOZNDSBXEUMK-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'}

Analyze 2-[[methyl(3,3,3-trifluoropropyl)amino]methyl]prop-2-ene-1-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl(3,3,3-trifluoropropyl)amino]methyl]prop-2-ene-1-thiol?
The IUPAC name of 2-[[methyl(3,3,3-trifluoropropyl)amino]methyl]prop-2-ene-1-thiol (CID 103073482) is 2-[[methyl(3,3,3-trifluoropropyl)amino]methyl]prop-2-ene-1-thiol.
What is the SMILES notation for 2-[[methyl(3,3,3-trifluoropropyl)amino]methyl]prop-2-ene-1-thiol?
The canonical SMILES for 2-[[methyl(3,3,3-trifluoropropyl)amino]methyl]prop-2-ene-1-thiol is C=C(CS)CN(C)CCC(F)(F)F.
What is the InChIKey of 2-[[methyl(3,3,3-trifluoropropyl)amino]methyl]prop-2-ene-1-thiol?
The InChIKey is FAWOZNDSBXEUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NS/c1-7(6-13)5-12(2)4-3-8(9,10)11/h13H,1,3-6H2,2H3.
What are the key properties of 2-[[methyl(3,3,3-trifluoropropyl)amino]methyl]prop-2-ene-1-thiol?
2-[[methyl(3,3,3-trifluoropropyl)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-[[methyl(3,3,3-trifluoropropyl)amino]methyl]prop-2-ene-1-thiol is sourced from PubChem (CID 103073482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).