[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate

C16H21NO5S2 — CID 25161527

IUPAC[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C16H21NO5S2/c1-12-3-5-14(6-4-12)23-10-16(19)22-9-15(18)17(2)13-7-8-24(20,21)11-13/h3-6,13H,7-11H2,1-2H3
InChIKeySIIKCTBXGDDERK-UHFFFAOYSA-N
MW371.48 g/mol
LogP1.28
Rot. Bonds6

About [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate (PubChem CID 25161527) has the molecular formula C16H21NO5S2 and a molecular weight of 371.48 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
PubChem CID25161527
Molecular FormulaC16H21NO5S2
Molecular Weight371.48 g/mol
Exact Mass371.09
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C16H21NO5S2/c1-12-3-5-14(6-4-12)23-10-16(19)22-9-15(18)17(2)13-7-8-24(20,21)11-13/h3-6,13H,7-11H2,1-2H3
InChIKeySIIKCTBXGDDERK-UHFFFAOYSA-N
XLogP1.28
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate (CID 25161527) is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate is Cc1ccc(SCC(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate?
The InChIKey is SIIKCTBXGDDERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5S2/c1-12-3-5-14(6-4-12)23-10-16(19)22-9-15(18)17(2)13-7-8-24(20,21)11-13/h3-6,13H,7-11H2,1-2H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate?
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate has a molecular weight of 371.48 g/mol, XLogP of 1.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate is sourced from PubChem (CID 25161527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).