2-methyl-1-methylsulfanyl-3-(4,4,4-trifluorobutylamino)propan-2-ol

C9H18F3NOS — CID 106247049

IUPAC2-methyl-1-methylsulfanyl-3-(4,4,4-trifluorobutylamino)propan-2-ol
SMILESCSCC(C)(O)CNCCCC(F)(F)F
InChIInChI=1S/C9H18F3NOS/c1-8(14,7-15-2)6-13-5-3-4-9(10,11)12/h13-14H,3-7H2,1-2H3
InChIKeyCECRZZPEVFCKGI-UHFFFAOYSA-N
MW245.31 g/mol
LogP2.03
Rot. Bonds7

About 2-methyl-1-methylsulfanyl-3-(4,4,4-trifluorobutylamino)propan-2-ol

2-methyl-1-methylsulfanyl-3-(4,4,4-trifluorobutylamino)propan-2-ol (PubChem CID 106247049) has the molecular formula C9H18F3NOS and a molecular weight of 245.31 g/mol. Its IUPAC name is 2-methyl-1-methylsulfanyl-3-(4,4,4-trifluorobutylamino)propan-2-ol.

Molecular Properties

Compound Name2-methyl-1-methylsulfanyl-3-(4,4,4-trifluorobutylamino)propan-2-ol
PubChem CID106247049
Molecular FormulaC9H18F3NOS
Molecular Weight245.31 g/mol
Exact Mass245.11
IUPAC Name2-methyl-1-methylsulfanyl-3-(4,4,4-trifluorobutylamino)propan-2-ol
SMILESCSCC(C)(O)CNCCCC(F)(F)F
InChIInChI=1S/C9H18F3NOS/c1-8(14,7-15-2)6-13-5-3-4-9(10,11)12/h13-14H,3-7H2,1-2H3
InChIKeyCECRZZPEVFCKGI-UHFFFAOYSA-N
XLogP2.03
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-1-({3-[(RS)-(3,3,3-trifluoropropyl)sulphinyl]propyl}amino)propan-2-ol
CID 86696805
2-Methyl-1-({3-[(RS)-(4,4,5,5,5-pentafluoropentyl)sulphinyl]propyl}amino)propan-2-ol
CID 86696807
2-Methyl-1-({3-[(3,3,3-trifluoropropyl)sulphonyl]propyl}amino)propan-2-ol
CID 86696815
1,1,1-Trifluoro-3-[(2-methyl-3-methylsulfanylpropyl)amino]propan-2-ol
CID 63966493
1-(1,1-Difluoropropan-2-ylamino)-2-methyl-3-methylsulfanylpropan-2-ol
CID 103096917
1,1-Difluoro-3-(4-methylsulfanylbutylamino)propan-2-ol
CID 105644545
1,1,1-Trifluoro-3-(5-methylsulfanylpentylamino)propan-2-ol
CID 105909015
1-(Dimethylamino)-2-methyl-3-[2-(trifluoromethylsulfanyl)ethylamino]propan-2-ol
CID 106147811
2,3-Dimethyl-3-[2-(trifluoromethylsulfanyl)ethylamino]butan-2-ol
CID 106190171
1-(2-Fluoroethylamino)-2-methyl-3-methylsulfanylpropan-2-ol
CID 106246870
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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-methylsulfanyl-3-(4,4,4-trifluorobutylamino)propan-2-ol?
The IUPAC name of 2-methyl-1-methylsulfanyl-3-(4,4,4-trifluorobutylamino)propan-2-ol (CID 106247049) is 2-methyl-1-methylsulfanyl-3-(4,4,4-trifluorobutylamino)propan-2-ol.
What is the SMILES notation for 2-methyl-1-methylsulfanyl-3-(4,4,4-trifluorobutylamino)propan-2-ol?
The canonical SMILES for 2-methyl-1-methylsulfanyl-3-(4,4,4-trifluorobutylamino)propan-2-ol is CSCC(C)(O)CNCCCC(F)(F)F.
What is the InChIKey of 2-methyl-1-methylsulfanyl-3-(4,4,4-trifluorobutylamino)propan-2-ol?
The InChIKey is CECRZZPEVFCKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NOS/c1-8(14,7-15-2)6-13-5-3-4-9(10,11)12/h13-14H,3-7H2,1-2H3.
What are the key properties of 2-methyl-1-methylsulfanyl-3-(4,4,4-trifluorobutylamino)propan-2-ol?
2-methyl-1-methylsulfanyl-3-(4,4,4-trifluorobutylamino)propan-2-ol has a molecular weight of 245.31 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-methylsulfanyl-3-(4,4,4-trifluorobutylamino)propan-2-ol is sourced from PubChem (CID 106247049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).