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

C9H16F3NS — CID 103073352

IUPAC2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN(CC(F)(F)F)C(C)C
InChIInChI=1S/C9H16F3NS/c1-7(2)13(4-8(3)5-14)6-9(10,11)12/h7,14H,3-6H2,1-2H3
InChIKeyAMVOVWRHHWYKTP-UHFFFAOYSA-N
MW227.29 g/mol
LogP2.75
Rot. Bonds5

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

2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol (PubChem CID 103073352) has the molecular formula C9H16F3NS and a molecular weight of 227.29 g/mol. Its IUPAC name is 2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol
PubChem CID103073352
Molecular FormulaC9H16F3NS
Molecular Weight227.29 g/mol
Exact Mass227.10
IUPAC Name2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN(CC(F)(F)F)C(C)C
InChIInChI=1S/C9H16F3NS/c1-7(2)13(4-8(3)5-14)6-9(10,11)12/h7,14H,3-6H2,1-2H3
InChIKeyAMVOVWRHHWYKTP-UHFFFAOYSA-N
XLogP2.75
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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

2-[propan-2-yl(2,2,2-trifluoroethyl)amino]acetohydrazide
CID 63584107
1-methoxy-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propan-2-one
CID 107507220
N-[[methyl(methylidene)-λ4-sulfanyl]methyl]-N-(2,2,2-trifluoroethyl)propan-2-amine
CID 149291097
1-amino-2-methyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butan-2-ol
CID 64820228
5-[propan-2-yl(2,2,2-trifluoroethyl)amino]pentan-1-ol
CID 62228231
2,2,2-trifluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)acetamide
CID 64592645
2-[pentan-3-yl-[2-(sulfanylmethyl)prop-2-enyl]amino]ethanol
CID 103073427
2,2-dimethyl-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propanal
CID 62276597
2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1-thiophen-2-ylethanone
CID 55010317
1-(1-methylpyrrol-3-yl)-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]ethanone
CID 55010509
2-[[ethyl(methyl)amino]methyl]prop-2-ene-1-thiol
CID 103073267
2-(diethylaminomethyl)prop-2-ene-1-thiol
CID 103073208

Frequently Asked Questions

What is the IUPAC name of 2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol?
The IUPAC name of 2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol (CID 103073352) is 2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol.
What is the SMILES notation for 2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol?
The canonical SMILES for 2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol is C=C(CS)CN(CC(F)(F)F)C(C)C.
What is the InChIKey of 2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol?
The InChIKey is AMVOVWRHHWYKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NS/c1-7(2)13(4-8(3)5-14)6-9(10,11)12/h7,14H,3-6H2,1-2H3.
What are the key properties of 2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol?
2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol has a molecular weight of 227.29 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol is sourced from PubChem (CID 103073352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).