2-[1-(2-thiomorpholin-4-ylethyl)imidazol-2-yl]sulfanylacetic acid

C11H17N3O2S2 — CID 114173906

IUPAC2-[1-(2-thiomorpholin-4-ylethyl)imidazol-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nccn1CCN1CCSCC1
InChIInChI=1S/C11H17N3O2S2/c15-10(16)9-18-11-12-1-2-14(11)4-3-13-5-7-17-8-6-13/h1-2H,3-9H2,(H,15,16)
InChIKeyDJVHAXQRAIWPSE-UHFFFAOYSA-N
MW287.41 g/mol
LogP1.11
Rot. Bonds6

About 2-[1-(2-thiomorpholin-4-ylethyl)imidazol-2-yl]sulfanylacetic acid

2-[1-(2-thiomorpholin-4-ylethyl)imidazol-2-yl]sulfanylacetic acid (PubChem CID 114173906) has the molecular formula C11H17N3O2S2 and a molecular weight of 287.41 g/mol. Its IUPAC name is 2-[1-(2-thiomorpholin-4-ylethyl)imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(2-thiomorpholin-4-ylethyl)imidazol-2-yl]sulfanylacetic acid
PubChem CID114173906
Molecular FormulaC11H17N3O2S2
Molecular Weight287.41 g/mol
Exact Mass287.08
IUPAC Name2-[1-(2-thiomorpholin-4-ylethyl)imidazol-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nccn1CCN1CCSCC1
InChIInChI=1S/C11H17N3O2S2/c15-10(16)9-18-11-12-1-2-14(11)4-3-13-5-7-17-8-6-13/h1-2H,3-9H2,(H,15,16)
InChIKeyDJVHAXQRAIWPSE-UHFFFAOYSA-N
XLogP1.11
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-2-yl]sulfanylacetic acid
CID 62992165
2-[1-[2-(1-methylpyrazol-4-yl)ethyl]imidazol-2-yl]sulfanylacetic acid
CID 80688800
2-[1-[2-(1-methylpiperidin-4-yl)ethyl]imidazol-2-yl]sulfanylacetic acid
CID 114516191
2-[1-(2,2-dimethylpropyl)imidazol-2-yl]sulfanylacetic acid
CID 61167069
2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid
CID 29063664
2-[1-(3-ethoxypropyl)imidazol-2-yl]sulfanylacetic acid
CID 29063800
2-[1-(3-phenoxypropyl)imidazol-2-yl]sulfanylacetic acid
CID 62380046
2-[1-(thian-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid
CID 80612664
2-[1-[2-[cyclopentyl(methyl)amino]ethyl]imidazol-2-yl]sulfanylacetic acid
CID 63318633
2-[1-[(1-methylcyclopentyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 63829418
2-[1-(2-methylbutyl)imidazol-2-yl]sulfanylacetic acid
CID 62694795
2-[1-(2-ethylhexyl)imidazol-2-yl]sulfanylacetic acid
CID 114004311

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-thiomorpholin-4-ylethyl)imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(2-thiomorpholin-4-ylethyl)imidazol-2-yl]sulfanylacetic acid (CID 114173906) is 2-[1-(2-thiomorpholin-4-ylethyl)imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(2-thiomorpholin-4-ylethyl)imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(2-thiomorpholin-4-ylethyl)imidazol-2-yl]sulfanylacetic acid is O=C(O)CSc1nccn1CCN1CCSCC1.
What is the InChIKey of 2-[1-(2-thiomorpholin-4-ylethyl)imidazol-2-yl]sulfanylacetic acid?
The InChIKey is DJVHAXQRAIWPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S2/c15-10(16)9-18-11-12-1-2-14(11)4-3-13-5-7-17-8-6-13/h1-2H,3-9H2,(H,15,16).
What are the key properties of 2-[1-(2-thiomorpholin-4-ylethyl)imidazol-2-yl]sulfanylacetic acid?
2-[1-(2-thiomorpholin-4-ylethyl)imidazol-2-yl]sulfanylacetic acid has a molecular weight of 287.41 g/mol, XLogP of 1.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-thiomorpholin-4-ylethyl)imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 114173906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).