3,3,3-trifluoro-2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]propan-1-amine

C9H17F3N2O2S2 — CID 103366391

IUPAC3,3,3-trifluoro-2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]propan-1-amine
SMILESCS(=O)(=O)C1CSCCN1CC(CN)C(F)(F)F
InChIInChI=1S/C9H17F3N2O2S2/c1-18(15,16)8-6-17-3-2-14(8)5-7(4-13)9(10,11)12/h7-8H,2-6,13H2,1H3
InChIKeyQSSCMJHSBNJLNM-UHFFFAOYSA-N
MW306.38 g/mol
LogP0.54
Rot. Bonds4

About 3,3,3-trifluoro-2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]propan-1-amine

3,3,3-trifluoro-2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]propan-1-amine (PubChem CID 103366391) has the molecular formula C9H17F3N2O2S2 and a molecular weight of 306.38 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]propan-1-amine
PubChem CID103366391
Molecular FormulaC9H17F3N2O2S2
Molecular Weight306.38 g/mol
Exact Mass306.07
IUPAC Name3,3,3-trifluoro-2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]propan-1-amine
SMILESCS(=O)(=O)C1CSCCN1CC(CN)C(F)(F)F
InChIInChI=1S/C9H17F3N2O2S2/c1-18(15,16)8-6-17-3-2-14(8)5-7(4-13)9(10,11)12/h7-8H,2-6,13H2,1H3
InChIKeyQSSCMJHSBNJLNM-UHFFFAOYSA-N
XLogP0.54
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]propan-1-amine?
The IUPAC name of 3,3,3-trifluoro-2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]propan-1-amine (CID 103366391) is 3,3,3-trifluoro-2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]propan-1-amine.
What is the SMILES notation for 3,3,3-trifluoro-2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]propan-1-amine?
The canonical SMILES for 3,3,3-trifluoro-2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]propan-1-amine is CS(=O)(=O)C1CSCCN1CC(CN)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]propan-1-amine?
The InChIKey is QSSCMJHSBNJLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O2S2/c1-18(15,16)8-6-17-3-2-14(8)5-7(4-13)9(10,11)12/h7-8H,2-6,13H2,1H3.
What are the key properties of 3,3,3-trifluoro-2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]propan-1-amine?
3,3,3-trifluoro-2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]propan-1-amine has a molecular weight of 306.38 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 103366391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).