[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(thian-4-yl)acetate

C13H21NO5S2 — CID 71849560

IUPAC[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(thian-4-yl)acetate
SMILESO=C(COC(=O)CC1CCSCC1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H21NO5S2/c15-12(14-11-3-6-21(17,18)9-11)8-19-13(16)7-10-1-4-20-5-2-10/h10-11H,1-9H2,(H,14,15)
InChIKeyJWBYJYHTVORPPX-UHFFFAOYSA-N
MW335.45 g/mol
LogP0.37
Rot. Bonds5

About [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(thian-4-yl)acetate

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(thian-4-yl)acetate (PubChem CID 71849560) has the molecular formula C13H21NO5S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(thian-4-yl)acetate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(thian-4-yl)acetate
PubChem CID71849560
Molecular FormulaC13H21NO5S2
Molecular Weight335.45 g/mol
Exact Mass335.09
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(thian-4-yl)acetate
SMILESO=C(COC(=O)CC1CCSCC1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H21NO5S2/c15-12(14-11-3-6-21(17,18)9-11)8-19-13(16)7-10-1-4-20-5-2-10/h10-11H,1-9H2,(H,14,15)
InChIKeyJWBYJYHTVORPPX-UHFFFAOYSA-N
XLogP0.37
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,1-dioxothian-4-yl)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 110852811
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methylbut-2-enoate
CID 8759697
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 8579632
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
CID 55306071
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate
CID 7755373
N-(1,1-dioxothiolan-3-yl)-2-piperidin-4-ylacetamide
CID 24700012
N-(1,1-dioxothiolan-3-yl)-2-thiomorpholin-3-ylacetamide
CID 66422198
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 7703857
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 7871037
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(thiophen-2-ylmethylsulfanyl)acetate
CID 8505988
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 7842944
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 3992284

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(thian-4-yl)acetate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(thian-4-yl)acetate (CID 71849560) is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(thian-4-yl)acetate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(thian-4-yl)acetate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(thian-4-yl)acetate is O=C(COC(=O)CC1CCSCC1)NC1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(thian-4-yl)acetate?
The InChIKey is JWBYJYHTVORPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5S2/c15-12(14-11-3-6-21(17,18)9-11)8-19-13(16)7-10-1-4-20-5-2-10/h10-11H,1-9H2,(H,14,15).
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(thian-4-yl)acetate?
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(thian-4-yl)acetate has a molecular weight of 335.45 g/mol, XLogP of 0.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(thian-4-yl)acetate is sourced from PubChem (CID 71849560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).