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[2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate

C16H21NO5S2 — CID 8668228

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
SMILESCc1ccc(NC(=O)COC(=O)CS[C@@H]2CCS(=O)(=O)C2)c(C)c1
InChIInChI=1S/C16H21NO5S2/c1-11-3-4-14(12(2)7-11)17-15(18)8-22-16(19)9-23-13-5-6-24(20,21)10-13/h3-4,7,13H,5-6,8-10H2,1-2H3,(H,17,18)/t13-/m1/s1
InChIKeyRPVVWAKITRKBML-CYBMUJFWSA-N
MW371.48 g/mol
LogP1.71
Rot. Bonds6

About [2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate

[2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate (PubChem CID 8668228) has the molecular formula C16H21NO5S2 and a molecular weight of 371.48 g/mol. Its IUPAC name is [2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate.

Molecular Properties

Compound Name[2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
PubChem CID8668228
Molecular FormulaC16H21NO5S2
Molecular Weight371.48 g/mol
Exact Mass371.09
IUPAC Name[2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
SMILESCc1ccc(NC(=O)COC(=O)CS[C@@H]2CCS(=O)(=O)C2)c(C)c1
InChIInChI=1S/C16H21NO5S2/c1-11-3-4-14(12(2)7-11)17-15(18)8-22-16(19)9-23-13-5-6-24(20,21)10-13/h3-4,7,13H,5-6,8-10H2,1-2H3,(H,17,18)/t13-/m1/s1
InChIKeyRPVVWAKITRKBML-CYBMUJFWSA-N
XLogP1.71
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate?
The IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate (CID 8668228) is [2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate.
What is the SMILES notation for [2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate?
The canonical SMILES for [2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate is Cc1ccc(NC(=O)COC(=O)CS[C@@H]2CCS(=O)(=O)C2)c(C)c1.
What is the InChIKey of [2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate?
The InChIKey is RPVVWAKITRKBML-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H21NO5S2/c1-11-3-4-14(12(2)7-11)17-15(18)8-22-16(19)9-23-13-5-6-24(20,21)10-13/h3-4,7,13H,5-6,8-10H2,1-2H3,(H,17,18)/t13-/m1/s1.
What are the key properties of [2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate?
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate has a molecular weight of 371.48 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate is sourced from PubChem (CID 8668228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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