2-iodo-2-phenyl-1,3-oxathiane

C10H11IOS — CID 129226100

IUPAC2-iodo-2-phenyl-1,3-oxathiane
SMILESIC1(c2ccccc2)OCCCS1
InChIInChI=1S/C10H11IOS/c11-10(12-7-4-8-13-10)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKeyXQFSODXKFTWFON-UHFFFAOYSA-N
MW306.17 g/mol
LogP3.39
Rot. Bonds1

About 2-iodo-2-phenyl-1,3-oxathiane

2-iodo-2-phenyl-1,3-oxathiane (PubChem CID 129226100) has the molecular formula C10H11IOS and a molecular weight of 306.17 g/mol. Its IUPAC name is 2-iodo-2-phenyl-1,3-oxathiane.

Molecular Properties

Compound Name2-iodo-2-phenyl-1,3-oxathiane
PubChem CID129226100
Molecular FormulaC10H11IOS
Molecular Weight306.17 g/mol
Exact Mass305.96
IUPAC Name2-iodo-2-phenyl-1,3-oxathiane
SMILESIC1(c2ccccc2)OCCCS1
InChIInChI=1S/C10H11IOS/c11-10(12-7-4-8-13-10)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKeyXQFSODXKFTWFON-UHFFFAOYSA-N
XLogP3.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.17
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

trimethyl-(2-phenyl-1,3-oxathian-2-yl)silane
CID 100961605
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CID 11448088
(5R)-7-phenyl-1-oxa-4-thiaspiro[4.5]decan-7-ol
CID 101117543
(2-phenyloxan-2-yl)silane
CID 123975784
2-phenyl-2-propan-2-yl-1,3-dioxane
CID 89439443
bis(2-phenyl-1,3-dioxan-2-yl)methanone
CID 175026730
2-(2-phenyloxolan-2-yl)ethanamine
CID 155858303
1-phenyl-2-oxabicyclo[4.1.0]heptane
CID 154332997
(1-iodocyclopropyl)benzene
CID 68648417
(1R,14R)-1,14-diphenyl-2,6,9,13-tetraoxabicyclo[12.4.0]octadecane
CID 15361394
(6S)-8,8-diphenyl-1,7-dioxaspiro[5.6]dodecane
CID 102454041
(1S,6R)-1-methyl-6-phenyl-7,8-dioxa-2,5-dithiabicyclo[4.2.0]octane
CID 24751388

Frequently Asked Questions

What is the IUPAC name of 2-iodo-2-phenyl-1,3-oxathiane?
The IUPAC name of 2-iodo-2-phenyl-1,3-oxathiane (CID 129226100) is 2-iodo-2-phenyl-1,3-oxathiane.
What is the SMILES notation for 2-iodo-2-phenyl-1,3-oxathiane?
The canonical SMILES for 2-iodo-2-phenyl-1,3-oxathiane is IC1(c2ccccc2)OCCCS1.
What is the InChIKey of 2-iodo-2-phenyl-1,3-oxathiane?
The InChIKey is XQFSODXKFTWFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11IOS/c11-10(12-7-4-8-13-10)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2.
What are the key properties of 2-iodo-2-phenyl-1,3-oxathiane?
2-iodo-2-phenyl-1,3-oxathiane has a molecular weight of 306.17 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-2-phenyl-1,3-oxathiane is sourced from PubChem (CID 129226100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).