[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-phenylsulfanylacetate

C14H17NO5S2 — CID 3653166

IUPAC[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-phenylsulfanylacetate
SMILESO=C(COC(=O)CSc1ccccc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C14H17NO5S2/c16-13(15-11-6-7-22(18,19)10-11)8-20-14(17)9-21-12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H,15,16)
InChIKeyGGZNBFMRHYXEHN-UHFFFAOYSA-N
MW343.43 g/mol
LogP0.63
Rot. Bonds6

About [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-phenylsulfanylacetate

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-phenylsulfanylacetate (PubChem CID 3653166) has the molecular formula C14H17NO5S2 and a molecular weight of 343.43 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-phenylsulfanylacetate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-phenylsulfanylacetate
PubChem CID3653166
Molecular FormulaC14H17NO5S2
Molecular Weight343.43 g/mol
Exact Mass343.05
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-phenylsulfanylacetate
SMILESO=C(COC(=O)CSc1ccccc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C14H17NO5S2/c16-13(15-11-6-7-22(18,19)10-11)8-20-14(17)9-21-12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H,15,16)
InChIKeyGGZNBFMRHYXEHN-UHFFFAOYSA-N
XLogP0.63
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-phenylsulfanylacetate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-phenylsulfanylacetate (CID 3653166) is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-phenylsulfanylacetate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-phenylsulfanylacetate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-phenylsulfanylacetate is O=C(COC(=O)CSc1ccccc1)NC1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-phenylsulfanylacetate?
The InChIKey is GGZNBFMRHYXEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S2/c16-13(15-11-6-7-22(18,19)10-11)8-20-14(17)9-21-12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H,15,16).
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-phenylsulfanylacetate?
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-phenylsulfanylacetate has a molecular weight of 343.43 g/mol, XLogP of 0.63, 6 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-phenylsulfanylacetate is sourced from PubChem (CID 3653166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).