6-[(1,1-dioxothiolan-3-yl)amino]-6-oxohexanoic acid

C10H17NO5S — CID 43529555

IUPAC6-[(1,1-dioxothiolan-3-yl)amino]-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C10H17NO5S/c12-9(3-1-2-4-10(13)14)11-8-5-6-17(15,16)7-8/h8H,1-7H2,(H,11,12)(H,13,14)
InChIKeyIOAJHVXUHOOGMI-UHFFFAOYSA-N
MW263.31 g/mol
LogP-0.07
Rot. Bonds6

About 6-[(1,1-dioxothiolan-3-yl)amino]-6-oxohexanoic acid

6-[(1,1-dioxothiolan-3-yl)amino]-6-oxohexanoic acid (PubChem CID 43529555) has the molecular formula C10H17NO5S and a molecular weight of 263.31 g/mol. Its IUPAC name is 6-[(1,1-dioxothiolan-3-yl)amino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[(1,1-dioxothiolan-3-yl)amino]-6-oxohexanoic acid
PubChem CID43529555
Molecular FormulaC10H17NO5S
Molecular Weight263.31 g/mol
Exact Mass263.08
IUPAC Name6-[(1,1-dioxothiolan-3-yl)amino]-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C10H17NO5S/c12-9(3-1-2-4-10(13)14)11-8-5-6-17(15,16)7-8/h8H,1-7H2,(H,11,12)(H,13,14)
InChIKeyIOAJHVXUHOOGMI-UHFFFAOYSA-N
XLogP-0.07
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-amino-N-(1,1-dioxothiolan-3-yl)heptanamide
CID 24710783
3-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]amino]propanoic acid
CID 43466548
N-(1,1-dioxothiolan-3-yl)butanamide
CID 18573523
3-amino-N-(1,1-dioxothiolan-3-yl)propanamide;hydrochloride
CID 42943455
N-(1,1-dioxothiolan-3-yl)-2-[2-(1,1-dioxothiolan-3-yl)hydrazinyl]acetamide
CID 18801502
N-(1,1-dioxothiolan-3-yl)-4-pyrrol-1-ylbutanamide
CID 128963547
4-chloro-N-(1,1-dioxothian-3-yl)butanamide
CID 63923315
N-[(3S)-1,1-dioxothiolan-3-yl]-2-iodoacetamide
CID 9196310
N-(1,1-dioxothiolan-3-yl)-3-(ethylamino)propanamide
CID 62831905
2-(1,1-dioxothian-4-yl)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 110852811
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648
N-(1,1-dioxothiolan-3-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide
CID 109026291

Frequently Asked Questions

What is the IUPAC name of 6-[(1,1-dioxothiolan-3-yl)amino]-6-oxohexanoic acid?
The IUPAC name of 6-[(1,1-dioxothiolan-3-yl)amino]-6-oxohexanoic acid (CID 43529555) is 6-[(1,1-dioxothiolan-3-yl)amino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[(1,1-dioxothiolan-3-yl)amino]-6-oxohexanoic acid?
The canonical SMILES for 6-[(1,1-dioxothiolan-3-yl)amino]-6-oxohexanoic acid is O=C(O)CCCCC(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of 6-[(1,1-dioxothiolan-3-yl)amino]-6-oxohexanoic acid?
The InChIKey is IOAJHVXUHOOGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO5S/c12-9(3-1-2-4-10(13)14)11-8-5-6-17(15,16)7-8/h8H,1-7H2,(H,11,12)(H,13,14).
What are the key properties of 6-[(1,1-dioxothiolan-3-yl)amino]-6-oxohexanoic acid?
6-[(1,1-dioxothiolan-3-yl)amino]-6-oxohexanoic acid has a molecular weight of 263.31 g/mol, XLogP of -0.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1,1-dioxothiolan-3-yl)amino]-6-oxohexanoic acid is sourced from PubChem (CID 43529555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).