2-(3,5-dioxothiomorpholin-4-yl)hexanoic acid

C10H15NO4S — CID 104570388

IUPAC2-(3,5-dioxothiomorpholin-4-yl)hexanoic acid
SMILESCCCCC(C(=O)O)N1C(=O)CSCC1=O
InChIInChI=1S/C10H15NO4S/c1-2-3-4-7(10(14)15)11-8(12)5-16-6-9(11)13/h7H,2-6H2,1H3,(H,14,15)
InChIKeyUBXFNGMWYHNTGW-UHFFFAOYSA-N
MW245.30 g/mol
LogP0.73
Rot. Bonds5

About 2-(3,5-dioxothiomorpholin-4-yl)hexanoic acid

2-(3,5-dioxothiomorpholin-4-yl)hexanoic acid (PubChem CID 104570388) has the molecular formula C10H15NO4S and a molecular weight of 245.30 g/mol. Its IUPAC name is 2-(3,5-dioxothiomorpholin-4-yl)hexanoic acid.

Molecular Properties

Compound Name2-(3,5-dioxothiomorpholin-4-yl)hexanoic acid
PubChem CID104570388
Molecular FormulaC10H15NO4S
Molecular Weight245.30 g/mol
Exact Mass245.07
IUPAC Name2-(3,5-dioxothiomorpholin-4-yl)hexanoic acid
SMILESCCCCC(C(=O)O)N1C(=O)CSCC1=O
InChIInChI=1S/C10H15NO4S/c1-2-3-4-7(10(14)15)11-8(12)5-16-6-9(11)13/h7H,2-6H2,1H3,(H,14,15)
InChIKeyUBXFNGMWYHNTGW-UHFFFAOYSA-N
XLogP0.73
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexanoic acid
CID 19591320
2-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid
CID 61036684
2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)pentanoic acid
CID 62931902
2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid
CID 103551429
2-(1,3-dioxo-2-azaspiro[4.6]undecan-2-yl)hexanoic acid
CID 43470102
2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid
CID 102689276
2-(3,5-dioxothiomorpholin-4-yl)-3-phenylpropanoic acid
CID 104570352
2-(2,5-dioxopyrrol-1-yl)octanoic acid
CID 21116846
2-(2,5-dioxopyrrol-1-yl)undecanoic acid
CID 18477222
2-[11-(1-carboxypentyl)-4,6,10,12-tetraoxo-2,8-dithia-5,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-5-yl]hexanoic acid
CID 68620304
2-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)pentanoic acid
CID 61071302
2-(4-chloro-2-oxopyrrolidin-1-yl)hexanoic acid
CID 168686944

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dioxothiomorpholin-4-yl)hexanoic acid?
The IUPAC name of 2-(3,5-dioxothiomorpholin-4-yl)hexanoic acid (CID 104570388) is 2-(3,5-dioxothiomorpholin-4-yl)hexanoic acid.
What is the SMILES notation for 2-(3,5-dioxothiomorpholin-4-yl)hexanoic acid?
The canonical SMILES for 2-(3,5-dioxothiomorpholin-4-yl)hexanoic acid is CCCCC(C(=O)O)N1C(=O)CSCC1=O.
What is the InChIKey of 2-(3,5-dioxothiomorpholin-4-yl)hexanoic acid?
The InChIKey is UBXFNGMWYHNTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4S/c1-2-3-4-7(10(14)15)11-8(12)5-16-6-9(11)13/h7H,2-6H2,1H3,(H,14,15).
What are the key properties of 2-(3,5-dioxothiomorpholin-4-yl)hexanoic acid?
2-(3,5-dioxothiomorpholin-4-yl)hexanoic acid has a molecular weight of 245.30 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dioxothiomorpholin-4-yl)hexanoic acid is sourced from PubChem (CID 104570388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).