2-ethenyl-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]thiazole-4,5-diol

C9H13NO3S — CID 91328442

IUPAC2-ethenyl-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]thiazole-4,5-diol
SMILESC=CC1=NC2C(O)C(O)C(CO)C2S1
InChIInChI=1S/C9H13NO3S/c1-2-5-10-6-8(13)7(12)4(3-11)9(6)14-5/h2,4,6-9,11-13H,1,3H2
InChIKeyPMVUWBJFETWTAR-UHFFFAOYSA-N
MW215.27 g/mol
LogP-0.60
Rot. Bonds2

About 2-ethenyl-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]thiazole-4,5-diol

2-ethenyl-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]thiazole-4,5-diol (PubChem CID 91328442) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is 2-ethenyl-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]thiazole-4,5-diol.

Molecular Properties

Compound Name2-ethenyl-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]thiazole-4,5-diol
PubChem CID91328442
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Name2-ethenyl-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]thiazole-4,5-diol
SMILESC=CC1=NC2C(O)C(O)C(CO)C2S1
InChIInChI=1S/C9H13NO3S/c1-2-5-10-6-8(13)7(12)4(3-11)9(6)14-5/h2,4,6-9,11-13H,1,3H2
InChIKeyPMVUWBJFETWTAR-UHFFFAOYSA-N
XLogP-0.60
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]thiazole-4,5-diol?
The IUPAC name of 2-ethenyl-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]thiazole-4,5-diol (CID 91328442) is 2-ethenyl-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]thiazole-4,5-diol.
What is the SMILES notation for 2-ethenyl-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]thiazole-4,5-diol?
The canonical SMILES for 2-ethenyl-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]thiazole-4,5-diol is C=CC1=NC2C(O)C(O)C(CO)C2S1.
What is the InChIKey of 2-ethenyl-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]thiazole-4,5-diol?
The InChIKey is PMVUWBJFETWTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S/c1-2-5-10-6-8(13)7(12)4(3-11)9(6)14-5/h2,4,6-9,11-13H,1,3H2.
What are the key properties of 2-ethenyl-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]thiazole-4,5-diol?
2-ethenyl-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]thiazole-4,5-diol has a molecular weight of 215.27 g/mol, XLogP of -0.60, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]thiazole-4,5-diol is sourced from PubChem (CID 91328442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).