2-methyl-1-methylsulfanyl-3-(3,3,3-trifluoropropylamino)propan-2-ol

C8H16F3NOS — CID 106247051

IUPAC2-methyl-1-methylsulfanyl-3-(3,3,3-trifluoropropylamino)propan-2-ol
SMILESCSCC(C)(O)CNCCC(F)(F)F
InChIInChI=1S/C8H16F3NOS/c1-7(13,6-14-2)5-12-4-3-8(9,10)11/h12-13H,3-6H2,1-2H3
InChIKeyFXEYXHPBWZBCJK-UHFFFAOYSA-N
MW231.28 g/mol
LogP1.64
Rot. Bonds6

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

2-methyl-1-methylsulfanyl-3-(3,3,3-trifluoropropylamino)propan-2-ol (PubChem CID 106247051) has the molecular formula C8H16F3NOS and a molecular weight of 231.28 g/mol. Its IUPAC name is 2-methyl-1-methylsulfanyl-3-(3,3,3-trifluoropropylamino)propan-2-ol.

Molecular Properties

Compound Name2-methyl-1-methylsulfanyl-3-(3,3,3-trifluoropropylamino)propan-2-ol
PubChem CID106247051
Molecular FormulaC8H16F3NOS
Molecular Weight231.28 g/mol
Exact Mass231.09
IUPAC Name2-methyl-1-methylsulfanyl-3-(3,3,3-trifluoropropylamino)propan-2-ol
SMILESCSCC(C)(O)CNCCC(F)(F)F
InChIInChI=1S/C8H16F3NOS/c1-7(13,6-14-2)5-12-4-3-8(9,10)11/h12-13H,3-6H2,1-2H3
InChIKeyFXEYXHPBWZBCJK-UHFFFAOYSA-N
XLogP1.64
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 51.64
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-methylsulfanyl-3-(3,3,3-trifluoropropylamino)propan-2-ol?
The IUPAC name of 2-methyl-1-methylsulfanyl-3-(3,3,3-trifluoropropylamino)propan-2-ol (CID 106247051) is 2-methyl-1-methylsulfanyl-3-(3,3,3-trifluoropropylamino)propan-2-ol.
What is the SMILES notation for 2-methyl-1-methylsulfanyl-3-(3,3,3-trifluoropropylamino)propan-2-ol?
The canonical SMILES for 2-methyl-1-methylsulfanyl-3-(3,3,3-trifluoropropylamino)propan-2-ol is CSCC(C)(O)CNCCC(F)(F)F.
What is the InChIKey of 2-methyl-1-methylsulfanyl-3-(3,3,3-trifluoropropylamino)propan-2-ol?
The InChIKey is FXEYXHPBWZBCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3NOS/c1-7(13,6-14-2)5-12-4-3-8(9,10)11/h12-13H,3-6H2,1-2H3.
What are the key properties of 2-methyl-1-methylsulfanyl-3-(3,3,3-trifluoropropylamino)propan-2-ol?
2-methyl-1-methylsulfanyl-3-(3,3,3-trifluoropropylamino)propan-2-ol has a molecular weight of 231.28 g/mol, XLogP of 1.64, 6 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-(3,3,3-trifluoropropylamino)propan-2-ol is sourced from PubChem (CID 106247051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).