1,4-diiodobenzene;phenol;sulfane

C12H12I2OS — CID 174804949

IUPAC1,4-diiodobenzene;phenol;sulfane
SMILESIc1ccc(I)cc1.Oc1ccccc1.S
InChIInChI=1S/C6H4I2.C6H6O.H2S/c7-5-1-2-6(8)4-3-5;7-6-4-2-1-3-5-6;/h1-4H;1-5,7H;1H2
InChIKeyUTXZVCPYWPLJKI-UHFFFAOYSA-N
MW458.10 g/mol
LogP4.40
Rot. Bonds

About 1,4-diiodobenzene;phenol;sulfane

1,4-diiodobenzene;phenol;sulfane (PubChem CID 174804949) has the molecular formula C12H12I2OS and a molecular weight of 458.10 g/mol. Its IUPAC name is 1,4-diiodobenzene;phenol;sulfane.

Molecular Properties

Compound Name1,4-diiodobenzene;phenol;sulfane
PubChem CID174804949
Molecular FormulaC12H12I2OS
Molecular Weight458.10 g/mol
Exact Mass457.87
IUPAC Name1,4-diiodobenzene;phenol;sulfane
SMILESIc1ccc(I)cc1.Oc1ccccc1.S
InChIInChI=1S/C6H4I2.C6H6O.H2S/c7-5-1-2-6(8)4-3-5;7-6-4-2-1-3-5-6;/h1-4H;1-5,7H;1H2
InChIKeyUTXZVCPYWPLJKI-UHFFFAOYSA-N
XLogP4.40
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.10
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

phenol;phosphane
CID 159689182
phenol;phosphane;zirconium
CID 162496766
phenol;phosphane;trihydrochloride
CID 174862771
argon;phenol
CID 159678450
molybdenum;phenol
CID 154246724
CID 67496590
CID 67496590
phenol;tantalum
CID 19915613
neodymium;phenol
CID 154361260
phenol;titanium(2+)
CID 23042599
CID 159904044
CID 159904044
aluminum phenol
CID 19023057
CID 161001247
CID 161001247

Frequently Asked Questions

What is the IUPAC name of 1,4-diiodobenzene;phenol;sulfane?
The IUPAC name of 1,4-diiodobenzene;phenol;sulfane (CID 174804949) is 1,4-diiodobenzene;phenol;sulfane.
What is the SMILES notation for 1,4-diiodobenzene;phenol;sulfane?
The canonical SMILES for 1,4-diiodobenzene;phenol;sulfane is Ic1ccc(I)cc1.Oc1ccccc1.S.
What is the InChIKey of 1,4-diiodobenzene;phenol;sulfane?
The InChIKey is UTXZVCPYWPLJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4I2.C6H6O.H2S/c7-5-1-2-6(8)4-3-5;7-6-4-2-1-3-5-6;/h1-4H;1-5,7H;1H2.
What are the key properties of 1,4-diiodobenzene;phenol;sulfane?
1,4-diiodobenzene;phenol;sulfane has a molecular weight of 458.10 g/mol, XLogP of 4.40, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diiodobenzene;phenol;sulfane is sourced from PubChem (CID 174804949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).