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

C9H18F3NO2S — CID 106246915

IUPAC2-methyl-1-methylsulfanyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propan-2-ol
SMILESCSCC(C)(O)CNCCOCC(F)(F)F
InChIInChI=1S/C9H18F3NO2S/c1-8(14,7-16-2)5-13-3-4-15-6-9(10,11)12/h13-14H,3-7H2,1-2H3
InChIKeyHATRKLJMKODPPA-UHFFFAOYSA-N
MW261.31 g/mol
LogP1.27
Rot. Bonds8

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

2-methyl-1-methylsulfanyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propan-2-ol (PubChem CID 106246915) has the molecular formula C9H18F3NO2S and a molecular weight of 261.31 g/mol. Its IUPAC name is 2-methyl-1-methylsulfanyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propan-2-ol.

Molecular Properties

Compound Name2-methyl-1-methylsulfanyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propan-2-ol
PubChem CID106246915
Molecular FormulaC9H18F3NO2S
Molecular Weight261.31 g/mol
Exact Mass261.10
IUPAC Name2-methyl-1-methylsulfanyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propan-2-ol
SMILESCSCC(C)(O)CNCCOCC(F)(F)F
InChIInChI=1S/C9H18F3NO2S/c1-8(14,7-16-2)5-13-3-4-15-6-9(10,11)12/h13-14H,3-7H2,1-2H3
InChIKeyHATRKLJMKODPPA-UHFFFAOYSA-N
XLogP1.27
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 51.27
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

3-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine
CID 60733356
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
2-methyl-3-methylsulfanyl-N-[2-(trifluoromethoxy)ethyl]propan-1-amine
CID 65806049
N-[2-(2,2-difluoroethoxy)ethyl]-3-ethylsulfanylpropan-1-amine
CID 103083061
1-(1,1-Difluoropropan-2-ylamino)-2-methyl-3-methylsulfanylpropan-2-ol
CID 103096917
3-ethylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine
CID 104080028
N-[2-(2,2-difluoroethoxy)ethyl]-3-methylsulfanylpropan-1-amine
CID 105905286
N-[2-(2,2-difluoroethoxy)ethyl]-4-methylsulfanylbutan-1-amine
CID 105906106
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
2-Methyl-1-methylsulfanyl-3-(3,3,3-trifluoropropylamino)propan-2-ol
CID 106247051

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-methylsulfanyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propan-2-ol?
The IUPAC name of 2-methyl-1-methylsulfanyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propan-2-ol (CID 106246915) is 2-methyl-1-methylsulfanyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propan-2-ol.
What is the SMILES notation for 2-methyl-1-methylsulfanyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propan-2-ol?
The canonical SMILES for 2-methyl-1-methylsulfanyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propan-2-ol is CSCC(C)(O)CNCCOCC(F)(F)F.
What is the InChIKey of 2-methyl-1-methylsulfanyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propan-2-ol?
The InChIKey is HATRKLJMKODPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NO2S/c1-8(14,7-16-2)5-13-3-4-15-6-9(10,11)12/h13-14H,3-7H2,1-2H3.
What are the key properties of 2-methyl-1-methylsulfanyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propan-2-ol?
2-methyl-1-methylsulfanyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propan-2-ol has a molecular weight of 261.31 g/mol, XLogP of 1.27, 8 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-[2-(2,2,2-trifluoroethoxy)ethylamino]propan-2-ol is sourced from PubChem (CID 106246915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).