1,1,1-trifluoro-3-[(2-methylthiolan-2-yl)methylamino]propan-2-ol

C9H16F3NOS — CID 80721823

IUPAC1,1,1-trifluoro-3-[(2-methylthiolan-2-yl)methylamino]propan-2-ol
SMILESCC1(CNCC(O)C(F)(F)F)CCCS1
InChIInChI=1S/C9H16F3NOS/c1-8(3-2-4-15-8)6-13-5-7(14)9(10,11)12/h7,13-14H,2-6H2,1H3
InChIKeyNLXDAGQYAMPSLN-UHFFFAOYSA-N
MW243.29 g/mol
LogP1.78
Rot. Bonds4

About 1,1,1-trifluoro-3-[(2-methylthiolan-2-yl)methylamino]propan-2-ol

1,1,1-trifluoro-3-[(2-methylthiolan-2-yl)methylamino]propan-2-ol (PubChem CID 80721823) has the molecular formula C9H16F3NOS and a molecular weight of 243.29 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[(2-methylthiolan-2-yl)methylamino]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[(2-methylthiolan-2-yl)methylamino]propan-2-ol
PubChem CID80721823
Molecular FormulaC9H16F3NOS
Molecular Weight243.29 g/mol
Exact Mass243.09
IUPAC Name1,1,1-trifluoro-3-[(2-methylthiolan-2-yl)methylamino]propan-2-ol
SMILESCC1(CNCC(O)C(F)(F)F)CCCS1
InChIInChI=1S/C9H16F3NOS/c1-8(3-2-4-15-8)6-13-5-7(14)9(10,11)12/h7,13-14H,2-6H2,1H3
InChIKeyNLXDAGQYAMPSLN-UHFFFAOYSA-N
XLogP1.78
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[(2-methylthiolan-2-yl)methylamino]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[(2-methylthiolan-2-yl)methylamino]propan-2-ol (CID 80721823) is 1,1,1-trifluoro-3-[(2-methylthiolan-2-yl)methylamino]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[(2-methylthiolan-2-yl)methylamino]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[(2-methylthiolan-2-yl)methylamino]propan-2-ol is CC1(CNCC(O)C(F)(F)F)CCCS1.
What is the InChIKey of 1,1,1-trifluoro-3-[(2-methylthiolan-2-yl)methylamino]propan-2-ol?
The InChIKey is NLXDAGQYAMPSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NOS/c1-8(3-2-4-15-8)6-13-5-7(14)9(10,11)12/h7,13-14H,2-6H2,1H3.
What are the key properties of 1,1,1-trifluoro-3-[(2-methylthiolan-2-yl)methylamino]propan-2-ol?
1,1,1-trifluoro-3-[(2-methylthiolan-2-yl)methylamino]propan-2-ol has a molecular weight of 243.29 g/mol, XLogP of 1.78, 4 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-methylthiolan-2-yl)methylamino]propan-2-ol is sourced from PubChem (CID 80721823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).