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

C9H16F3NS — CID 103073357

IUPAC2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN(CCC)CC(F)(F)F
InChIInChI=1S/C9H16F3NS/c1-3-4-13(5-8(2)6-14)7-9(10,11)12/h14H,2-7H2,1H3
InChIKeyOQKUBXKJWZYMNG-UHFFFAOYSA-N
MW227.29 g/mol
LogP2.75
Rot. Bonds6

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

2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol (PubChem CID 103073357) has the molecular formula C9H16F3NS and a molecular weight of 227.29 g/mol. Its IUPAC name is 2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol
PubChem CID103073357
Molecular FormulaC9H16F3NS
Molecular Weight227.29 g/mol
Exact Mass227.10
IUPAC Name2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN(CCC)CC(F)(F)F
InChIInChI=1S/C9H16F3NS/c1-3-4-13(5-8(2)6-14)7-9(10,11)12/h14H,2-7H2,1H3
InChIKeyOQKUBXKJWZYMNG-UHFFFAOYSA-N
XLogP2.75
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 52.75
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

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
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-[[Ethyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol
CID 103073353
2-[[Cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol
CID 103073355
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
2-[[3-(Dimethylamino)propyl-methylamino]methyl]prop-2-ene-1-thiol
CID 103073187
2-(Diethylaminomethyl)prop-2-ene-1-thiol
CID 103073208
2-[(Dipropylamino)methyl]prop-2-ene-1-thiol
CID 103073217

Frequently Asked Questions

What is the IUPAC name of 2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol?
The IUPAC name of 2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol (CID 103073357) is 2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol.
What is the SMILES notation for 2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol?
The canonical SMILES for 2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol is C=C(CS)CN(CCC)CC(F)(F)F.
What is the InChIKey of 2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol?
The InChIKey is OQKUBXKJWZYMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NS/c1-3-4-13(5-8(2)6-14)7-9(10,11)12/h14H,2-7H2,1H3.
What are the key properties of 2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol?
2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol has a molecular weight of 227.29 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol is sourced from PubChem (CID 103073357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).