3,3-diiodopropane-1,1,1-triol

C3H6I2O3 — CID 118276319

IUPAC3,3-diiodopropane-1,1,1-triol
SMILESOC(O)(O)CC(I)I
InChIInChI=1S/C3H6I2O3/c4-2(5)1-3(6,7)8/h2,6-8H,1H2
InChIKeySXZLSMHDKKTORA-UHFFFAOYSA-N
MW343.89 g/mol
LogP0.20
Rot. Bonds2

About 3,3-diiodopropane-1,1,1-triol

3,3-diiodopropane-1,1,1-triol (PubChem CID 118276319) has the molecular formula C3H6I2O3 and a molecular weight of 343.89 g/mol. Its IUPAC name is 3,3-diiodopropane-1,1,1-triol.

Molecular Properties

Compound Name3,3-diiodopropane-1,1,1-triol
PubChem CID118276319
Molecular FormulaC3H6I2O3
Molecular Weight343.89 g/mol
Exact Mass343.84
IUPAC Name3,3-diiodopropane-1,1,1-triol
SMILESOC(O)(O)CC(I)I
InChIInChI=1S/C3H6I2O3/c4-2(5)1-3(6,7)8/h2,6-8H,1H2
InChIKeySXZLSMHDKKTORA-UHFFFAOYSA-N
XLogP0.20
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.89
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

pentane-1,1,1,3-tetrol
CID 176711420
3,4-diaminobutane-1,1,1-triol
CID 54181770
3-methylheptane-1,1,1-triol
CID 141376698
1,1,2-triiodoethane
CID 15250470
ethane-1,1,1,2-tetrol
CID 22259953
2-(2,2,2-trihydroxyethyl)hexanediamide
CID 174870463
2,3,6-triiodohexane-1,1,1-triol
CID 118276139
4,4,4-trifluoro-2-iodobutanoic acid
CID 19436674
2,3-diiodobutane-1,4-diol
CID 134177181
1,2-bis(sulfanyl)ethane-1,1-diol
CID 150334955
1,2-diiodoethane-1,1-diol
CID 90724199
propane-1,2-diol;3,7,11,15-tetramethylhexadecane-1,1,1-triol
CID 174613323

Frequently Asked Questions

What is the IUPAC name of 3,3-diiodopropane-1,1,1-triol?
The IUPAC name of 3,3-diiodopropane-1,1,1-triol (CID 118276319) is 3,3-diiodopropane-1,1,1-triol.
What is the SMILES notation for 3,3-diiodopropane-1,1,1-triol?
The canonical SMILES for 3,3-diiodopropane-1,1,1-triol is OC(O)(O)CC(I)I.
What is the InChIKey of 3,3-diiodopropane-1,1,1-triol?
The InChIKey is SXZLSMHDKKTORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6I2O3/c4-2(5)1-3(6,7)8/h2,6-8H,1H2.
What are the key properties of 3,3-diiodopropane-1,1,1-triol?
3,3-diiodopropane-1,1,1-triol has a molecular weight of 343.89 g/mol, XLogP of 0.20, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diiodopropane-1,1,1-triol is sourced from PubChem (CID 118276319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).