6-iodo-6-methyl-4H-cyclohepta[b][1,4]thiazin-3-one

C10H10INOS — CID 143390449

IUPAC6-iodo-6-methyl-4H-cyclohepta[b][1,4]thiazin-3-one
SMILESCC1(I)C=CC=C2SCC(=O)NC2=C1
InChIInChI=1S/C10H10INOS/c1-10(11)4-2-3-8-7(5-10)12-9(13)6-14-8/h2-5H,6H2,1H3,(H,12,13)
InChIKeyOVBHORARYNODGG-UHFFFAOYSA-N
MW319.17 g/mol
LogP2.38
Rot. Bonds

About 6-iodo-6-methyl-4H-cyclohepta[b][1,4]thiazin-3-one

6-iodo-6-methyl-4H-cyclohepta[b][1,4]thiazin-3-one (PubChem CID 143390449) has the molecular formula C10H10INOS and a molecular weight of 319.17 g/mol. Its IUPAC name is 6-iodo-6-methyl-4H-cyclohepta[b][1,4]thiazin-3-one.

Molecular Properties

Compound Name6-iodo-6-methyl-4H-cyclohepta[b][1,4]thiazin-3-one
PubChem CID143390449
Molecular FormulaC10H10INOS
Molecular Weight319.17 g/mol
Exact Mass318.95
IUPAC Name6-iodo-6-methyl-4H-cyclohepta[b][1,4]thiazin-3-one
SMILESCC1(I)C=CC=C2SCC(=O)NC2=C1
InChIInChI=1S/C10H10INOS/c1-10(11)4-2-3-8-7(5-10)12-9(13)6-14-8/h2-5H,6H2,1H3,(H,12,13)
InChIKeyOVBHORARYNODGG-UHFFFAOYSA-N
XLogP2.38
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.17
LogP ≤ 52.38
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 6-iodo-6-methyl-4H-cyclohepta[b][1,4]thiazin-3-one?
The IUPAC name of 6-iodo-6-methyl-4H-cyclohepta[b][1,4]thiazin-3-one (CID 143390449) is 6-iodo-6-methyl-4H-cyclohepta[b][1,4]thiazin-3-one.
What is the SMILES notation for 6-iodo-6-methyl-4H-cyclohepta[b][1,4]thiazin-3-one?
The canonical SMILES for 6-iodo-6-methyl-4H-cyclohepta[b][1,4]thiazin-3-one is CC1(I)C=CC=C2SCC(=O)NC2=C1.
What is the InChIKey of 6-iodo-6-methyl-4H-cyclohepta[b][1,4]thiazin-3-one?
The InChIKey is OVBHORARYNODGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10INOS/c1-10(11)4-2-3-8-7(5-10)12-9(13)6-14-8/h2-5H,6H2,1H3,(H,12,13).
What are the key properties of 6-iodo-6-methyl-4H-cyclohepta[b][1,4]thiazin-3-one?
6-iodo-6-methyl-4H-cyclohepta[b][1,4]thiazin-3-one has a molecular weight of 319.17 g/mol, XLogP of 2.38, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-6-methyl-4H-cyclohepta[b][1,4]thiazin-3-one is sourced from PubChem (CID 143390449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).