3-[(1,1-dioxothian-4-yl)sulfonyl-ethylamino]butanoic acid

C11H21NO6S2 — CID 62827612

IUPAC3-[(1,1-dioxothian-4-yl)sulfonyl-ethylamino]butanoic acid
SMILESCCN(C(C)CC(=O)O)S(=O)(=O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C11H21NO6S2/c1-3-12(9(2)8-11(13)14)20(17,18)10-4-6-19(15,16)7-5-10/h9-10H,3-8H2,1-2H3,(H,13,14)
InChIKeyHHEHSPOHWLUFSC-UHFFFAOYSA-N
MW327.42 g/mol
LogP0.08
Rot. Bonds6

About 3-[(1,1-dioxothian-4-yl)sulfonyl-ethylamino]butanoic acid

3-[(1,1-dioxothian-4-yl)sulfonyl-ethylamino]butanoic acid (PubChem CID 62827612) has the molecular formula C11H21NO6S2 and a molecular weight of 327.42 g/mol. Its IUPAC name is 3-[(1,1-dioxothian-4-yl)sulfonyl-ethylamino]butanoic acid.

Molecular Properties

Compound Name3-[(1,1-dioxothian-4-yl)sulfonyl-ethylamino]butanoic acid
PubChem CID62827612
Molecular FormulaC11H21NO6S2
Molecular Weight327.42 g/mol
Exact Mass327.08
IUPAC Name3-[(1,1-dioxothian-4-yl)sulfonyl-ethylamino]butanoic acid
SMILESCCN(C(C)CC(=O)O)S(=O)(=O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C11H21NO6S2/c1-3-12(9(2)8-11(13)14)20(17,18)10-4-6-19(15,16)7-5-10/h9-10H,3-8H2,1-2H3,(H,13,14)
InChIKeyHHEHSPOHWLUFSC-UHFFFAOYSA-N
XLogP0.08
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothian-4-yl)sulfonyl-ethylamino]butanoic acid?
The IUPAC name of 3-[(1,1-dioxothian-4-yl)sulfonyl-ethylamino]butanoic acid (CID 62827612) is 3-[(1,1-dioxothian-4-yl)sulfonyl-ethylamino]butanoic acid.
What is the SMILES notation for 3-[(1,1-dioxothian-4-yl)sulfonyl-ethylamino]butanoic acid?
The canonical SMILES for 3-[(1,1-dioxothian-4-yl)sulfonyl-ethylamino]butanoic acid is CCN(C(C)CC(=O)O)S(=O)(=O)C1CCS(=O)(=O)CC1.
What is the InChIKey of 3-[(1,1-dioxothian-4-yl)sulfonyl-ethylamino]butanoic acid?
The InChIKey is HHEHSPOHWLUFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO6S2/c1-3-12(9(2)8-11(13)14)20(17,18)10-4-6-19(15,16)7-5-10/h9-10H,3-8H2,1-2H3,(H,13,14).
What are the key properties of 3-[(1,1-dioxothian-4-yl)sulfonyl-ethylamino]butanoic acid?
3-[(1,1-dioxothian-4-yl)sulfonyl-ethylamino]butanoic acid has a molecular weight of 327.42 g/mol, XLogP of 0.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothian-4-yl)sulfonyl-ethylamino]butanoic acid is sourced from PubChem (CID 62827612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).