(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 12-sulfanyldodecanoate

C16H28NO5S+ — CID 90080032

IUPAC(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 12-sulfanyldodecanoate
SMILESO=C(CCCCCCCCCCCS)O[N+]1(O)C(=O)CCC1=O
InChIInChI=1S/C16H27NO5S/c18-14-11-12-15(19)17(14,21)22-16(20)10-8-6-4-2-1-3-5-7-9-13-23/h21H,1-13H2/p+1
InChIKeyGPSNIYVGBVOXQE-UHFFFAOYSA-O
MW346.47 g/mol
LogP3.33
Rot. Bonds12

About (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 12-sulfanyldodecanoate

(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 12-sulfanyldodecanoate (PubChem CID 90080032) has the molecular formula C16H28NO5S+ and a molecular weight of 346.47 g/mol. Its IUPAC name is (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 12-sulfanyldodecanoate.

Molecular Properties

Compound Name(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 12-sulfanyldodecanoate
PubChem CID90080032
Molecular FormulaC16H28NO5S+
Molecular Weight346.47 g/mol
Exact Mass346.17
IUPAC Name(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 12-sulfanyldodecanoate
SMILESO=C(CCCCCCCCCCCS)O[N+]1(O)C(=O)CCC1=O
InChIInChI=1S/C16H27NO5S/c18-14-11-12-15(19)17(14,21)22-16(20)10-8-6-4-2-1-3-5-7-9-13-23/h21H,1-13H2/p+1
InChIKeyGPSNIYVGBVOXQE-UHFFFAOYSA-O
XLogP3.33
TPSA80.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 12-sulfanyldodecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 14-oxotetradecanoate
CID 91806841
(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-(4-bromo-3-oxobutyl)sulfonylpropanoate
CID 19785798
bis(6-sulfanylhexyl) hexanedioate
CID 20732695
2-sulfanylethyl 8-sulfanyloctanoate
CID 54035312
1,13-bis(sulfanyl)tridecan-7-one
CID 151077542
(2,5-dihydroxypyrrol-1-yl) 11-sulfanylundecanoate
CID 91565220
oxiran-2-ylmethyl 11-sulfanylundecanoate
CID 139945469
33-sulfanyltritriacontanoic acid
CID 87682826
bis(3-sulfanylpropyl) hexanedioate
CID 57182760
(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-[(4-azidophenyl)disulfanyl]propanoate
CID 122459592
dodecyl 12-sulfanyldodecanoate
CID 91112425
hexadecyl 11-sulfanylundecanoate
CID 155738867

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 12-sulfanyldodecanoate?
The IUPAC name of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 12-sulfanyldodecanoate (CID 90080032) is (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 12-sulfanyldodecanoate.
What is the SMILES notation for (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 12-sulfanyldodecanoate?
The canonical SMILES for (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 12-sulfanyldodecanoate is O=C(CCCCCCCCCCCS)O[N+]1(O)C(=O)CCC1=O.
What is the InChIKey of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 12-sulfanyldodecanoate?
The InChIKey is GPSNIYVGBVOXQE-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H27NO5S/c18-14-11-12-15(19)17(14,21)22-16(20)10-8-6-4-2-1-3-5-7-9-13-23/h21H,1-13H2/p+1.
What are the key properties of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 12-sulfanyldodecanoate?
(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 12-sulfanyldodecanoate has a molecular weight of 346.47 g/mol, XLogP of 3.33, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 12-sulfanyldodecanoate is sourced from PubChem (CID 90080032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).