2-[2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-2-oxoethyl]sulfanylacetic acid

C11H15NO5S2 — CID 104569635

IUPAC2-[2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-2-oxoethyl]sulfanylacetic acid
SMILESC#CCN(C(=O)CSCC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H15NO5S2/c1-2-4-12(9-3-5-19(16,17)8-9)10(13)6-18-7-11(14)15/h1,9H,3-8H2,(H,14,15)
InChIKeyUJQGHBWEMYZONS-UHFFFAOYSA-N
MW305.38 g/mol
LogP-0.55
Rot. Bonds6

About 2-[2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-2-oxoethyl]sulfanylacetic acid

2-[2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 104569635) has the molecular formula C11H15NO5S2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 2-[2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-2-oxoethyl]sulfanylacetic acid
PubChem CID104569635
Molecular FormulaC11H15NO5S2
Molecular Weight305.38 g/mol
Exact Mass305.04
IUPAC Name2-[2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-2-oxoethyl]sulfanylacetic acid
SMILESC#CCN(C(=O)CSCC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H15NO5S2/c1-2-4-12(9-3-5-19(16,17)8-9)10(13)6-18-7-11(14)15/h1,9H,3-8H2,(H,14,15)
InChIKeyUJQGHBWEMYZONS-UHFFFAOYSA-N
XLogP-0.55
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-2-oxoethyl]sulfanylacetic acid (CID 104569635) is 2-[2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-2-oxoethyl]sulfanylacetic acid is C#CCN(C(=O)CSCC(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is UJQGHBWEMYZONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5S2/c1-2-4-12(9-3-5-19(16,17)8-9)10(13)6-18-7-11(14)15/h1,9H,3-8H2,(H,14,15).
What are the key properties of 2-[2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 305.38 g/mol, XLogP of -0.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 104569635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).