2-methyl-1-methylsulfanyl-3-[3-(2,2,2-trifluoroethoxy)propylamino]propan-2-ol

C10H20F3NO2S — CID 106247245

IUPAC2-methyl-1-methylsulfanyl-3-[3-(2,2,2-trifluoroethoxy)propylamino]propan-2-ol
SMILESCSCC(C)(O)CNCCCOCC(F)(F)F
InChIInChI=1S/C10H20F3NO2S/c1-9(15,8-17-2)6-14-4-3-5-16-7-10(11,12)13/h14-15H,3-8H2,1-2H3
InChIKeyLKQAWDLPBYOKEY-UHFFFAOYSA-N
MW275.34 g/mol
LogP1.66
Rot. Bonds9

About 2-methyl-1-methylsulfanyl-3-[3-(2,2,2-trifluoroethoxy)propylamino]propan-2-ol

2-methyl-1-methylsulfanyl-3-[3-(2,2,2-trifluoroethoxy)propylamino]propan-2-ol (PubChem CID 106247245) has the molecular formula C10H20F3NO2S and a molecular weight of 275.34 g/mol. Its IUPAC name is 2-methyl-1-methylsulfanyl-3-[3-(2,2,2-trifluoroethoxy)propylamino]propan-2-ol.

Molecular Properties

Compound Name2-methyl-1-methylsulfanyl-3-[3-(2,2,2-trifluoroethoxy)propylamino]propan-2-ol
PubChem CID106247245
Molecular FormulaC10H20F3NO2S
Molecular Weight275.34 g/mol
Exact Mass275.12
IUPAC Name2-methyl-1-methylsulfanyl-3-[3-(2,2,2-trifluoroethoxy)propylamino]propan-2-ol
SMILESCSCC(C)(O)CNCCCOCC(F)(F)F
InChIInChI=1S/C10H20F3NO2S/c1-9(15,8-17-2)6-14-4-3-5-16-7-10(11,12)13/h14-15H,3-8H2,1-2H3
InChIKeyLKQAWDLPBYOKEY-UHFFFAOYSA-N
XLogP1.66
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-difluoro-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxy]propoxy]-N-(1-methylsulfanylethyl)propan-1-amine
CID 138461004
2,2-difluoro-3-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]-N-(1-methylsulfanylethyl)propan-1-amine
CID 166864311
3-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine
CID 60733356
2-methyl-3-methylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propan-1-amine
CID 63966064
1,1,1-Trifluoro-3-[(2-methyl-3-methylsulfanylpropyl)amino]propan-2-ol
CID 63966493
2-methyl-3-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine
CID 63966498
1-(1,1-Difluoropropan-2-ylamino)-2-methyl-3-methylsulfanylpropan-2-ol
CID 103096917
3-(2,2-difluoroethoxy)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)propanamide
CID 103522093
N-[2-(2,2-difluoroethoxy)ethyl]-3-methylsulfanylpropan-1-amine
CID 105905286
2-Methyl-1-methylsulfanyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propan-2-ol
CID 106246915
2-Methyl-1-methylsulfanyl-3-[(3,3,3-trifluoro-2-hydroxypropyl)amino]propan-2-ol
CID 106246937
2-Methyl-1-methylsulfanyl-3-(4,4,4-trifluorobutylamino)propan-2-ol
CID 106247049

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-methylsulfanyl-3-[3-(2,2,2-trifluoroethoxy)propylamino]propan-2-ol?
The IUPAC name of 2-methyl-1-methylsulfanyl-3-[3-(2,2,2-trifluoroethoxy)propylamino]propan-2-ol (CID 106247245) is 2-methyl-1-methylsulfanyl-3-[3-(2,2,2-trifluoroethoxy)propylamino]propan-2-ol.
What is the SMILES notation for 2-methyl-1-methylsulfanyl-3-[3-(2,2,2-trifluoroethoxy)propylamino]propan-2-ol?
The canonical SMILES for 2-methyl-1-methylsulfanyl-3-[3-(2,2,2-trifluoroethoxy)propylamino]propan-2-ol is CSCC(C)(O)CNCCCOCC(F)(F)F.
What is the InChIKey of 2-methyl-1-methylsulfanyl-3-[3-(2,2,2-trifluoroethoxy)propylamino]propan-2-ol?
The InChIKey is LKQAWDLPBYOKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20F3NO2S/c1-9(15,8-17-2)6-14-4-3-5-16-7-10(11,12)13/h14-15H,3-8H2,1-2H3.
What are the key properties of 2-methyl-1-methylsulfanyl-3-[3-(2,2,2-trifluoroethoxy)propylamino]propan-2-ol?
2-methyl-1-methylsulfanyl-3-[3-(2,2,2-trifluoroethoxy)propylamino]propan-2-ol has a molecular weight of 275.34 g/mol, XLogP of 1.66, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-methylsulfanyl-3-[3-(2,2,2-trifluoroethoxy)propylamino]propan-2-ol is sourced from PubChem (CID 106247245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).