3-[(6R)-6-(1,3-dioxolan-2-ylmethyl)-3,6-dihydro-2H-pyran-2-yl]prop-1-ynyl thiohypoiodite

C12H15IO3S — CID 143024869

IUPAC3-[(6R)-6-(1,3-dioxolan-2-ylmethyl)-3,6-dihydro-2H-pyran-2-yl]prop-1-ynyl thiohypoiodite
SMILESISC#CCC1CC=C[C@@H](CC2OCCO2)O1
InChIInChI=1S/C12H15IO3S/c13-17-8-2-5-10-3-1-4-11(16-10)9-12-14-6-7-15-12/h1,4,10-12H,3,5-7,9H2/t10?,11-/m0/s1
InChIKeyQDGFHEASYBDNDR-DTIOYNMSSA-N
MW366.22 g/mol
LogP2.90
Rot. Bonds3

About 3-[(6R)-6-(1,3-dioxolan-2-ylmethyl)-3,6-dihydro-2H-pyran-2-yl]prop-1-ynyl thiohypoiodite

3-[(6R)-6-(1,3-dioxolan-2-ylmethyl)-3,6-dihydro-2H-pyran-2-yl]prop-1-ynyl thiohypoiodite (PubChem CID 143024869) has the molecular formula C12H15IO3S and a molecular weight of 366.22 g/mol. Its IUPAC name is 3-[(6R)-6-(1,3-dioxolan-2-ylmethyl)-3,6-dihydro-2H-pyran-2-yl]prop-1-ynyl thiohypoiodite.

Molecular Properties

Compound Name3-[(6R)-6-(1,3-dioxolan-2-ylmethyl)-3,6-dihydro-2H-pyran-2-yl]prop-1-ynyl thiohypoiodite
PubChem CID143024869
Molecular FormulaC12H15IO3S
Molecular Weight366.22 g/mol
Exact Mass365.98
IUPAC Name3-[(6R)-6-(1,3-dioxolan-2-ylmethyl)-3,6-dihydro-2H-pyran-2-yl]prop-1-ynyl thiohypoiodite
SMILESISC#CCC1CC=C[C@@H](CC2OCCO2)O1
InChIInChI=1S/C12H15IO3S/c13-17-8-2-5-10-3-1-4-11(16-10)9-12-14-6-7-15-12/h1,4,10-12H,3,5-7,9H2/t10?,11-/m0/s1
InChIKeyQDGFHEASYBDNDR-DTIOYNMSSA-N
XLogP2.90
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.22
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(6R)-6-(1,3-dioxolan-2-ylmethyl)-3,6-dihydro-2H-pyran-2-yl]prop-1-ynyl thiohypoiodite?
The IUPAC name of 3-[(6R)-6-(1,3-dioxolan-2-ylmethyl)-3,6-dihydro-2H-pyran-2-yl]prop-1-ynyl thiohypoiodite (CID 143024869) is 3-[(6R)-6-(1,3-dioxolan-2-ylmethyl)-3,6-dihydro-2H-pyran-2-yl]prop-1-ynyl thiohypoiodite.
What is the SMILES notation for 3-[(6R)-6-(1,3-dioxolan-2-ylmethyl)-3,6-dihydro-2H-pyran-2-yl]prop-1-ynyl thiohypoiodite?
The canonical SMILES for 3-[(6R)-6-(1,3-dioxolan-2-ylmethyl)-3,6-dihydro-2H-pyran-2-yl]prop-1-ynyl thiohypoiodite is ISC#CCC1CC=C[C@@H](CC2OCCO2)O1.
What is the InChIKey of 3-[(6R)-6-(1,3-dioxolan-2-ylmethyl)-3,6-dihydro-2H-pyran-2-yl]prop-1-ynyl thiohypoiodite?
The InChIKey is QDGFHEASYBDNDR-DTIOYNMSSA-N. The full InChI is InChI=1S/C12H15IO3S/c13-17-8-2-5-10-3-1-4-11(16-10)9-12-14-6-7-15-12/h1,4,10-12H,3,5-7,9H2/t10?,11-/m0/s1.
What are the key properties of 3-[(6R)-6-(1,3-dioxolan-2-ylmethyl)-3,6-dihydro-2H-pyran-2-yl]prop-1-ynyl thiohypoiodite?
3-[(6R)-6-(1,3-dioxolan-2-ylmethyl)-3,6-dihydro-2H-pyran-2-yl]prop-1-ynyl thiohypoiodite has a molecular weight of 366.22 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6R)-6-(1,3-dioxolan-2-ylmethyl)-3,6-dihydro-2H-pyran-2-yl]prop-1-ynyl thiohypoiodite is sourced from PubChem (CID 143024869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).