2-[(1,1-dioxothiolan-3-yl)amino]hexanoic acid

C10H19NO4S — CID 3098778

IUPAC2-[(1,1-dioxothiolan-3-yl)amino]hexanoic acid
SMILESCCCCC(NC1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C10H19NO4S/c1-2-3-4-9(10(12)13)11-8-5-6-16(14,15)7-8/h8-9,11H,2-7H2,1H3,(H,12,13)
InChIKeyICGVLMZRVUOAQK-UHFFFAOYSA-N
MW249.33 g/mol
LogP0.41
Rot. Bonds6

About 2-[(1,1-dioxothiolan-3-yl)amino]hexanoic acid

2-[(1,1-dioxothiolan-3-yl)amino]hexanoic acid (PubChem CID 3098778) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)amino]hexanoic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)amino]hexanoic acid
PubChem CID3098778
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Name2-[(1,1-dioxothiolan-3-yl)amino]hexanoic acid
SMILESCCCCC(NC1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C10H19NO4S/c1-2-3-4-9(10(12)13)11-8-5-6-16(14,15)7-8/h8-9,11H,2-7H2,1H3,(H,12,13)
InChIKeyICGVLMZRVUOAQK-UHFFFAOYSA-N
XLogP0.41
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)amino]hexanoic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)amino]hexanoic acid (CID 3098778) is 2-[(1,1-dioxothiolan-3-yl)amino]hexanoic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)amino]hexanoic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)amino]hexanoic acid is CCCCC(NC1CCS(=O)(=O)C1)C(=O)O.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)amino]hexanoic acid?
The InChIKey is ICGVLMZRVUOAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-2-3-4-9(10(12)13)11-8-5-6-16(14,15)7-8/h8-9,11H,2-7H2,1H3,(H,12,13).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)amino]hexanoic acid?
2-[(1,1-dioxothiolan-3-yl)amino]hexanoic acid has a molecular weight of 249.33 g/mol, XLogP of 0.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)amino]hexanoic acid is sourced from PubChem (CID 3098778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).