1-O-(2-hydroxyethyl) 6-O-(2-oxo-5-sulfanylidenepyrrolidin-1-yl) hexanedioate

C12H17NO6S — CID 87744435

IUPAC1-O-(2-hydroxyethyl) 6-O-(2-oxo-5-sulfanylidenepyrrolidin-1-yl) hexanedioate
SMILESO=C(CCCCC(=O)ON1C(=O)CCC1=S)OCCO
InChIInChI=1S/C12H17NO6S/c14-7-8-18-11(16)3-1-2-4-12(17)19-13-9(15)5-6-10(13)20/h14H,1-8H2
InChIKeyLCRQPLJMHSPLFA-UHFFFAOYSA-N
MW303.34 g/mol
LogP0.49
Rot. Bonds8

About 1-O-(2-hydroxyethyl) 6-O-(2-oxo-5-sulfanylidenepyrrolidin-1-yl) hexanedioate

1-O-(2-hydroxyethyl) 6-O-(2-oxo-5-sulfanylidenepyrrolidin-1-yl) hexanedioate (PubChem CID 87744435) has the molecular formula C12H17NO6S and a molecular weight of 303.34 g/mol. Its IUPAC name is 1-O-(2-hydroxyethyl) 6-O-(2-oxo-5-sulfanylidenepyrrolidin-1-yl) hexanedioate.

Molecular Properties

Compound Name1-O-(2-hydroxyethyl) 6-O-(2-oxo-5-sulfanylidenepyrrolidin-1-yl) hexanedioate
PubChem CID87744435
Molecular FormulaC12H17NO6S
Molecular Weight303.34 g/mol
Exact Mass303.08
IUPAC Name1-O-(2-hydroxyethyl) 6-O-(2-oxo-5-sulfanylidenepyrrolidin-1-yl) hexanedioate
SMILESO=C(CCCCC(=O)ON1C(=O)CCC1=S)OCCO
InChIInChI=1S/C12H17NO6S/c14-7-8-18-11(16)3-1-2-4-12(17)19-13-9(15)5-6-10(13)20/h14H,1-8H2
InChIKeyLCRQPLJMHSPLFA-UHFFFAOYSA-N
XLogP0.49
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

10-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(2-hydroxyethyl) decanedioate
CID 174881111
5-O-(2,5-dioxo-3-sulfanylidenepyrrolidin-1-yl) 1-O-(2-hydroxyethyl) pentanedioate
CID 87745853
(2-oxo-5-sulfanylidenepyrrolidin-1-yl) butanoate
CID 141124175
5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[2-[2-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]oxyethoxy]ethoxy]ethyl] pentanedioate
CID 162161895
5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-propyl pentanedioate
CID 88545010
8-O-(2,5-dioxopyrrolidin-1-yl) 1-O-dodecyl octanedioate
CID 176740436
(2,5-dioxopyrrolidin-1-yl) 5-aminopentanoate
CID 129055925
(2,5-dioxopyrrolidin-1-yl) 9-amino-9-oxononanoate
CID 142436920
6-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[7-(2,5-dioxopyrrolidin-1-yl)-6-oxoheptanoyl]oxyethyl] hexanedioate
CID 162785232
4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxypropoxy]propyl] butanedioate
CID 160965855
1-O-[2-(2,5-dioxocyclopentyl)ethyl] 8-O-(2,5-dioxopyrrolidin-1-yl) octanedioate
CID 145391032
23-(2,5-dioxopyrrolidin-1-yl)oxy-23-oxotricosanoic acid
CID 155487576

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-hydroxyethyl) 6-O-(2-oxo-5-sulfanylidenepyrrolidin-1-yl) hexanedioate?
The IUPAC name of 1-O-(2-hydroxyethyl) 6-O-(2-oxo-5-sulfanylidenepyrrolidin-1-yl) hexanedioate (CID 87744435) is 1-O-(2-hydroxyethyl) 6-O-(2-oxo-5-sulfanylidenepyrrolidin-1-yl) hexanedioate.
What is the SMILES notation for 1-O-(2-hydroxyethyl) 6-O-(2-oxo-5-sulfanylidenepyrrolidin-1-yl) hexanedioate?
The canonical SMILES for 1-O-(2-hydroxyethyl) 6-O-(2-oxo-5-sulfanylidenepyrrolidin-1-yl) hexanedioate is O=C(CCCCC(=O)ON1C(=O)CCC1=S)OCCO.
What is the InChIKey of 1-O-(2-hydroxyethyl) 6-O-(2-oxo-5-sulfanylidenepyrrolidin-1-yl) hexanedioate?
The InChIKey is LCRQPLJMHSPLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO6S/c14-7-8-18-11(16)3-1-2-4-12(17)19-13-9(15)5-6-10(13)20/h14H,1-8H2.
What are the key properties of 1-O-(2-hydroxyethyl) 6-O-(2-oxo-5-sulfanylidenepyrrolidin-1-yl) hexanedioate?
1-O-(2-hydroxyethyl) 6-O-(2-oxo-5-sulfanylidenepyrrolidin-1-yl) hexanedioate has a molecular weight of 303.34 g/mol, XLogP of 0.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-hydroxyethyl) 6-O-(2-oxo-5-sulfanylidenepyrrolidin-1-yl) hexanedioate is sourced from PubChem (CID 87744435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).