2-[1-[1-(oxolan-2-yl)ethyl]imidazol-2-yl]sulfanylacetic acid

C11H16N2O3S — CID 43534230

IUPAC2-[1-[1-(oxolan-2-yl)ethyl]imidazol-2-yl]sulfanylacetic acid
SMILESCC(C1CCCO1)n1ccnc1SCC(=O)O
InChIInChI=1S/C11H16N2O3S/c1-8(9-3-2-6-16-9)13-5-4-12-11(13)17-7-10(14)15/h4-5,8-9H,2-3,6-7H2,1H3,(H,14,15)
InChIKeyDLYGJFVXEQQQOR-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.80
Rot. Bonds5

About 2-[1-[1-(oxolan-2-yl)ethyl]imidazol-2-yl]sulfanylacetic acid

2-[1-[1-(oxolan-2-yl)ethyl]imidazol-2-yl]sulfanylacetic acid (PubChem CID 43534230) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 2-[1-[1-(oxolan-2-yl)ethyl]imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-[1-(oxolan-2-yl)ethyl]imidazol-2-yl]sulfanylacetic acid
PubChem CID43534230
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name2-[1-[1-(oxolan-2-yl)ethyl]imidazol-2-yl]sulfanylacetic acid
SMILESCC(C1CCCO1)n1ccnc1SCC(=O)O
InChIInChI=1S/C11H16N2O3S/c1-8(9-3-2-6-16-9)13-5-4-12-11(13)17-7-10(14)15/h4-5,8-9H,2-3,6-7H2,1H3,(H,14,15)
InChIKeyDLYGJFVXEQQQOR-UHFFFAOYSA-N
XLogP1.80
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(oxolan-2-yl)ethyl]imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-[1-(oxolan-2-yl)ethyl]imidazol-2-yl]sulfanylacetic acid (CID 43534230) is 2-[1-[1-(oxolan-2-yl)ethyl]imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-[1-(oxolan-2-yl)ethyl]imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-[1-(oxolan-2-yl)ethyl]imidazol-2-yl]sulfanylacetic acid is CC(C1CCCO1)n1ccnc1SCC(=O)O.
What is the InChIKey of 2-[1-[1-(oxolan-2-yl)ethyl]imidazol-2-yl]sulfanylacetic acid?
The InChIKey is DLYGJFVXEQQQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-8(9-3-2-6-16-9)13-5-4-12-11(13)17-7-10(14)15/h4-5,8-9H,2-3,6-7H2,1H3,(H,14,15).
What are the key properties of 2-[1-[1-(oxolan-2-yl)ethyl]imidazol-2-yl]sulfanylacetic acid?
2-[1-[1-(oxolan-2-yl)ethyl]imidazol-2-yl]sulfanylacetic acid has a molecular weight of 256.33 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(oxolan-2-yl)ethyl]imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 43534230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).