2-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid

C10H14F3NO5S2 — CID 79791652

IUPAC2-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC(=O)CSC1CCS(=O)(=O)C1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H14F3NO5S2/c1-9(8(16)17,10(11,12)13)14-7(15)4-20-6-2-3-21(18,19)5-6/h6H,2-5H2,1H3,(H,14,15)(H,16,17)
InChIKeyJZNWTIHJWMWVCY-UHFFFAOYSA-N
MW349.35 g/mol
LogP0.43
Rot. Bonds5

About 2-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79791652) has the molecular formula C10H14F3NO5S2 and a molecular weight of 349.35 g/mol. Its IUPAC name is 2-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79791652
Molecular FormulaC10H14F3NO5S2
Molecular Weight349.35 g/mol
Exact Mass349.03
IUPAC Name2-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC(=O)CSC1CCS(=O)(=O)C1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H14F3NO5S2/c1-9(8(16)17,10(11,12)13)14-7(15)4-20-6-2-3-21(18,19)5-6/h6H,2-5H2,1H3,(H,14,15)(H,16,17)
InChIKeyJZNWTIHJWMWVCY-UHFFFAOYSA-N
XLogP0.43
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79791652) is 2-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid is CC(NC(=O)CSC1CCS(=O)(=O)C1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is JZNWTIHJWMWVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO5S2/c1-9(8(16)17,10(11,12)13)14-7(15)4-20-6-2-3-21(18,19)5-6/h6H,2-5H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 349.35 g/mol, XLogP of 0.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79791652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).