1,1,1-trifluoro-3-(2-methylsulfanylethylamino)propan-2-ol

C6H12F3NOS — CID 63964659

IUPAC1,1,1-trifluoro-3-(2-methylsulfanylethylamino)propan-2-ol
SMILESCSCCNCC(O)C(F)(F)F
InChIInChI=1S/C6H12F3NOS/c1-12-3-2-10-4-5(11)6(7,8)9/h5,10-11H,2-4H2,1H3
InChIKeyMPYIPZIJJZRXKL-UHFFFAOYSA-N
MW203.23 g/mol
LogP0.86
Rot. Bonds5

About 1,1,1-trifluoro-3-(2-methylsulfanylethylamino)propan-2-ol

1,1,1-trifluoro-3-(2-methylsulfanylethylamino)propan-2-ol (PubChem CID 63964659) has the molecular formula C6H12F3NOS and a molecular weight of 203.23 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(2-methylsulfanylethylamino)propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-(2-methylsulfanylethylamino)propan-2-ol
PubChem CID63964659
Molecular FormulaC6H12F3NOS
Molecular Weight203.23 g/mol
Exact Mass203.06
IUPAC Name1,1,1-trifluoro-3-(2-methylsulfanylethylamino)propan-2-ol
SMILESCSCCNCC(O)C(F)(F)F
InChIInChI=1S/C6H12F3NOS/c1-12-3-2-10-4-5(11)6(7,8)9/h5,10-11H,2-4H2,1H3
InChIKeyMPYIPZIJJZRXKL-UHFFFAOYSA-N
XLogP0.86
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.23
LogP ≤ 50.86
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 1,1,1-trifluoro-3-(2-methylsulfanylethylamino)propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-(2-methylsulfanylethylamino)propan-2-ol (CID 63964659) is 1,1,1-trifluoro-3-(2-methylsulfanylethylamino)propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-(2-methylsulfanylethylamino)propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-(2-methylsulfanylethylamino)propan-2-ol is CSCCNCC(O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-(2-methylsulfanylethylamino)propan-2-ol?
The InChIKey is MPYIPZIJJZRXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F3NOS/c1-12-3-2-10-4-5(11)6(7,8)9/h5,10-11H,2-4H2,1H3.
What are the key properties of 1,1,1-trifluoro-3-(2-methylsulfanylethylamino)propan-2-ol?
1,1,1-trifluoro-3-(2-methylsulfanylethylamino)propan-2-ol has a molecular weight of 203.23 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-(2-methylsulfanylethylamino)propan-2-ol is sourced from PubChem (CID 63964659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).