9-iodo-7-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide

C8H11IO3S — CID 155094464

IUPAC9-iodo-7-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
SMILESCC12CC3CC1OS(=O)(=O)C2C3I
InChIInChI=1S/C8H11IO3S/c1-8-3-4-2-5(8)12-13(10,11)7(8)6(4)9/h4-7H,2-3H2,1H3
InChIKeyPEEVUDUKPOZWPW-UHFFFAOYSA-N
MW314.14 g/mol
LogP1.32
Rot. Bonds

About 9-iodo-7-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide

9-iodo-7-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide (PubChem CID 155094464) has the molecular formula C8H11IO3S and a molecular weight of 314.14 g/mol. Its IUPAC name is 9-iodo-7-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide.

Molecular Properties

Compound Name9-iodo-7-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
PubChem CID155094464
Molecular FormulaC8H11IO3S
Molecular Weight314.14 g/mol
Exact Mass313.95
IUPAC Name9-iodo-7-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
SMILESCC12CC3CC1OS(=O)(=O)C2C3I
InChIInChI=1S/C8H11IO3S/c1-8-3-4-2-5(8)12-13(10,11)7(8)6(4)9/h4-7H,2-3H2,1H3
InChIKeyPEEVUDUKPOZWPW-UHFFFAOYSA-N
XLogP1.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.14
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

7,9-dimethyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
CID 59623155
(7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoropropanoate
CID 118068769
(7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate
CID 59623205
(1R,6R)-2,7-dimethyl-4λ6-thiatricyclo[4.2.1.03,7]nonane 4,4-dioxide
CID 118070644
2-iodo-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carbonitrile
CID 129013964
[2-[(9-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethyl] prop-2-enoate
CID 59623279
3-oxa-4λ6-thiapentacyclo[5.3.1.01,5.02,10.08,10]undecane 4,4-dioxide
CID 163856276
1,2,3,7,8-pentamethyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
CID 140655045
(1S,3R,5R,7S)-1,7-dimethyl-4,8-dioxatricyclo[5.1.0.03,5]octane
CID 98095280
[2-[[1,7-bis(hydroxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 59623246
[1,7-bis(2-formyloxyethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl] 2-methylprop-2-enoate
CID 58165613
(1R)-1-methyl-2-oxabicyclo[1.1.0]butane
CID 173021460

Frequently Asked Questions

What is the IUPAC name of 9-iodo-7-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
The IUPAC name of 9-iodo-7-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide (CID 155094464) is 9-iodo-7-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide.
What is the SMILES notation for 9-iodo-7-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
The canonical SMILES for 9-iodo-7-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide is CC12CC3CC1OS(=O)(=O)C2C3I.
What is the InChIKey of 9-iodo-7-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
The InChIKey is PEEVUDUKPOZWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11IO3S/c1-8-3-4-2-5(8)12-13(10,11)7(8)6(4)9/h4-7H,2-3H2,1H3.
What are the key properties of 9-iodo-7-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
9-iodo-7-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide has a molecular weight of 314.14 g/mol, XLogP of 1.32, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-iodo-7-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide is sourced from PubChem (CID 155094464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).