(5-iodothiophen-3-yl)-(2,2,5,5-tetramethyloxolan-3-yl)methanone

C13H17IO2S — CID 115814115

IUPAC(5-iodothiophen-3-yl)-(2,2,5,5-tetramethyloxolan-3-yl)methanone
SMILESCC1(C)CC(C(=O)c2csc(I)c2)C(C)(C)O1
InChIInChI=1S/C13H17IO2S/c1-12(2)6-9(13(3,4)16-12)11(15)8-5-10(14)17-7-8/h5,7,9H,6H2,1-4H3
InChIKeyNKGXSKMHXCZNTM-UHFFFAOYSA-N
MW364.25 g/mol
LogP4.13
Rot. Bonds2

About (5-iodothiophen-3-yl)-(2,2,5,5-tetramethyloxolan-3-yl)methanone

(5-iodothiophen-3-yl)-(2,2,5,5-tetramethyloxolan-3-yl)methanone (PubChem CID 115814115) has the molecular formula C13H17IO2S and a molecular weight of 364.25 g/mol. Its IUPAC name is (5-iodothiophen-3-yl)-(2,2,5,5-tetramethyloxolan-3-yl)methanone.

Molecular Properties

Compound Name(5-iodothiophen-3-yl)-(2,2,5,5-tetramethyloxolan-3-yl)methanone
PubChem CID115814115
Molecular FormulaC13H17IO2S
Molecular Weight364.25 g/mol
Exact Mass364.00
IUPAC Name(5-iodothiophen-3-yl)-(2,2,5,5-tetramethyloxolan-3-yl)methanone
SMILESCC1(C)CC(C(=O)c2csc(I)c2)C(C)(C)O1
InChIInChI=1S/C13H17IO2S/c1-12(2)6-9(13(3,4)16-12)11(15)8-5-10(14)17-7-8/h5,7,9H,6H2,1-4H3
InChIKeyNKGXSKMHXCZNTM-UHFFFAOYSA-N
XLogP4.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.25
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-iodothiophen-3-yl)-(2,2,5,5-tetramethyloxolan-3-yl)methanone?
The IUPAC name of (5-iodothiophen-3-yl)-(2,2,5,5-tetramethyloxolan-3-yl)methanone (CID 115814115) is (5-iodothiophen-3-yl)-(2,2,5,5-tetramethyloxolan-3-yl)methanone.
What is the SMILES notation for (5-iodothiophen-3-yl)-(2,2,5,5-tetramethyloxolan-3-yl)methanone?
The canonical SMILES for (5-iodothiophen-3-yl)-(2,2,5,5-tetramethyloxolan-3-yl)methanone is CC1(C)CC(C(=O)c2csc(I)c2)C(C)(C)O1.
What is the InChIKey of (5-iodothiophen-3-yl)-(2,2,5,5-tetramethyloxolan-3-yl)methanone?
The InChIKey is NKGXSKMHXCZNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IO2S/c1-12(2)6-9(13(3,4)16-12)11(15)8-5-10(14)17-7-8/h5,7,9H,6H2,1-4H3.
What are the key properties of (5-iodothiophen-3-yl)-(2,2,5,5-tetramethyloxolan-3-yl)methanone?
(5-iodothiophen-3-yl)-(2,2,5,5-tetramethyloxolan-3-yl)methanone has a molecular weight of 364.25 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-iodothiophen-3-yl)-(2,2,5,5-tetramethyloxolan-3-yl)methanone is sourced from PubChem (CID 115814115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).