(3R)-10-prop-2-enyl-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-5-ium-3-ol

C13H15N2OS+ — CID 872627

IUPAC(3R)-10-prop-2-enyl-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-5-ium-3-ol
SMILESC=CCn1c2[n+](c3ccccc31)C[C@@H](O)CS2
InChIInChI=1S/C13H15N2OS/c1-2-7-14-11-5-3-4-6-12(11)15-8-10(16)9-17-13(14)15/h2-6,10,16H,1,7-9H2/q+1/t10-/m1/s1
InChIKeyNPVODFWFYYFCPH-SNVBAGLBSA-N
MW247.34 g/mol
LogP1.58
Rot. Bonds2

About (3R)-10-prop-2-enyl-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-5-ium-3-ol

(3R)-10-prop-2-enyl-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-5-ium-3-ol (PubChem CID 872627) has the molecular formula C13H15N2OS+ and a molecular weight of 247.34 g/mol. Its IUPAC name is (3R)-10-prop-2-enyl-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-5-ium-3-ol.

Molecular Properties

Compound Name(3R)-10-prop-2-enyl-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-5-ium-3-ol
PubChem CID872627
Molecular FormulaC13H15N2OS+
Molecular Weight247.34 g/mol
Exact Mass247.09
IUPAC Name(3R)-10-prop-2-enyl-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-5-ium-3-ol
SMILESC=CCn1c2[n+](c3ccccc31)C[C@@H](O)CS2
InChIInChI=1S/C13H15N2OS/c1-2-7-14-11-5-3-4-6-12(11)15-8-10(16)9-17-13(14)15/h2-6,10,16H,1,7-9H2/q+1/t10-/m1/s1
InChIKeyNPVODFWFYYFCPH-SNVBAGLBSA-N
XLogP1.58
TPSA29.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-10-prop-2-enyl-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-5-ium-3-ol?
The IUPAC name of (3R)-10-prop-2-enyl-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-5-ium-3-ol (CID 872627) is (3R)-10-prop-2-enyl-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-5-ium-3-ol.
What is the SMILES notation for (3R)-10-prop-2-enyl-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-5-ium-3-ol?
The canonical SMILES for (3R)-10-prop-2-enyl-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-5-ium-3-ol is C=CCn1c2[n+](c3ccccc31)C[C@@H](O)CS2.
What is the InChIKey of (3R)-10-prop-2-enyl-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-5-ium-3-ol?
The InChIKey is NPVODFWFYYFCPH-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H15N2OS/c1-2-7-14-11-5-3-4-6-12(11)15-8-10(16)9-17-13(14)15/h2-6,10,16H,1,7-9H2/q+1/t10-/m1/s1.
What are the key properties of (3R)-10-prop-2-enyl-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-5-ium-3-ol?
(3R)-10-prop-2-enyl-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-5-ium-3-ol has a molecular weight of 247.34 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-10-prop-2-enyl-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-5-ium-3-ol is sourced from PubChem (CID 872627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).