3,3,3-trifluoro-2-[[(1-oxothian-4-yl)amino]methyl]propanoic acid

C9H14F3NO3S — CID 103264890

IUPAC3,3,3-trifluoro-2-[[(1-oxothian-4-yl)amino]methyl]propanoic acid
SMILESO=C(O)C(CNC1CCS(=O)CC1)C(F)(F)F
InChIInChI=1S/C9H14F3NO3S/c10-9(11,12)7(8(14)15)5-13-6-1-3-17(16)4-2-6/h6-7,13H,1-5H2,(H,14,15)
InChIKeyMQSKKQRVJCVLRL-UHFFFAOYSA-N
MW273.28 g/mol
LogP0.75
Rot. Bonds4

About 3,3,3-trifluoro-2-[[(1-oxothian-4-yl)amino]methyl]propanoic acid

3,3,3-trifluoro-2-[[(1-oxothian-4-yl)amino]methyl]propanoic acid (PubChem CID 103264890) has the molecular formula C9H14F3NO3S and a molecular weight of 273.28 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[(1-oxothian-4-yl)amino]methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[(1-oxothian-4-yl)amino]methyl]propanoic acid
PubChem CID103264890
Molecular FormulaC9H14F3NO3S
Molecular Weight273.28 g/mol
Exact Mass273.06
IUPAC Name3,3,3-trifluoro-2-[[(1-oxothian-4-yl)amino]methyl]propanoic acid
SMILESO=C(O)C(CNC1CCS(=O)CC1)C(F)(F)F
InChIInChI=1S/C9H14F3NO3S/c10-9(11,12)7(8(14)15)5-13-6-1-3-17(16)4-2-6/h6-7,13H,1-5H2,(H,14,15)
InChIKeyMQSKKQRVJCVLRL-UHFFFAOYSA-N
XLogP0.75
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3,3,3-trifluoro-2-[[(1-oxothian-4-yl)amino]methyl]propanoic acid with MolForge

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Related Compounds

2-[[(1,1-Dioxothiolan-3-yl)amino]methyl]-3,3,3-trifluoropropanoic acid
CID 103231398
2-[[(1,1-Dioxothian-4-yl)amino]methyl]-3,3,3-trifluoropropanoic acid
CID 103239274
2-[[(1,1-Dioxothian-3-yl)amino]methyl]-3,3,3-trifluoropropanoic acid
CID 103251414
3,3,3-Trifluoro-2-[(1-methylsulfonylpropan-2-ylamino)methyl]propanoic acid
CID 103252882
3,3,3-Trifluoro-2-[(thian-2-ylmethylamino)methyl]propanoic acid
CID 103257980
3,3,3-Trifluoro-2-[(1-methylsulfinylpropan-2-ylamino)methyl]propanoic acid
CID 103264114
3,3,3-Trifluoro-2-[(thian-4-ylmethylamino)methyl]propanoic acid
CID 103264325
2-[(1,4-Dithian-2-ylmethylamino)methyl]-3,3,3-trifluoropropanoic acid
CID 103264376
3,3,3-Trifluoro-2-[(3-methylsulfinylbutylamino)methyl]propanoic acid
CID 103264692
3,3,3-Trifluoro-2-[(3-methylsulfinylpropylamino)methyl]propanoic acid
CID 103264994
3,3,3-Trifluoro-2-[(2-methylsulfinylpropylamino)methyl]propanoic acid
CID 103265734
3,3,3-Trifluoro-2-[(4-methylsulfanylbutan-2-ylamino)methyl]propanoic acid
CID 103265868

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[(1-oxothian-4-yl)amino]methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[[(1-oxothian-4-yl)amino]methyl]propanoic acid (CID 103264890) is 3,3,3-trifluoro-2-[[(1-oxothian-4-yl)amino]methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[[(1-oxothian-4-yl)amino]methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[[(1-oxothian-4-yl)amino]methyl]propanoic acid is O=C(O)C(CNC1CCS(=O)CC1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[(1-oxothian-4-yl)amino]methyl]propanoic acid?
The InChIKey is MQSKKQRVJCVLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO3S/c10-9(11,12)7(8(14)15)5-13-6-1-3-17(16)4-2-6/h6-7,13H,1-5H2,(H,14,15).
What are the key properties of 3,3,3-trifluoro-2-[[(1-oxothian-4-yl)amino]methyl]propanoic acid?
3,3,3-trifluoro-2-[[(1-oxothian-4-yl)amino]methyl]propanoic acid has a molecular weight of 273.28 g/mol, XLogP of 0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[(1-oxothian-4-yl)amino]methyl]propanoic acid is sourced from PubChem (CID 103264890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).