4-(2,6,7-trichloropteridin-4-yl)-1,4-thiazinane 1-oxide

C10H8Cl3N5OS — CID 13371658

IUPAC4-(2,6,7-trichloropteridin-4-yl)-1,4-thiazinane 1-oxide
SMILESO=S1CCN(c2nc(Cl)nc3nc(Cl)c(Cl)nc23)CC1
InChIInChI=1S/C10H8Cl3N5OS/c11-6-7(12)15-8-5(14-6)9(17-10(13)16-8)18-1-3-20(19)4-2-18/h1-4H2
InChIKeyGNCZZBSYFQUOCF-UHFFFAOYSA-N
MW352.63 g/mol
LogP1.95
Rot. Bonds1

About 4-(2,6,7-trichloropteridin-4-yl)-1,4-thiazinane 1-oxide

4-(2,6,7-trichloropteridin-4-yl)-1,4-thiazinane 1-oxide (PubChem CID 13371658) has the molecular formula C10H8Cl3N5OS and a molecular weight of 352.63 g/mol. Its IUPAC name is 4-(2,6,7-trichloropteridin-4-yl)-1,4-thiazinane 1-oxide.

Molecular Properties

Compound Name4-(2,6,7-trichloropteridin-4-yl)-1,4-thiazinane 1-oxide
PubChem CID13371658
Molecular FormulaC10H8Cl3N5OS
Molecular Weight352.63 g/mol
Exact Mass350.95
IUPAC Name4-(2,6,7-trichloropteridin-4-yl)-1,4-thiazinane 1-oxide
SMILESO=S1CCN(c2nc(Cl)nc3nc(Cl)c(Cl)nc23)CC1
InChIInChI=1S/C10H8Cl3N5OS/c11-6-7(12)15-8-5(14-6)9(17-10(13)16-8)18-1-3-20(19)4-2-18/h1-4H2
InChIKeyGNCZZBSYFQUOCF-UHFFFAOYSA-N
XLogP1.95
TPSA71.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.63
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6,7-trichloropteridin-4-yl)-1,4-thiazinane 1-oxide?
The IUPAC name of 4-(2,6,7-trichloropteridin-4-yl)-1,4-thiazinane 1-oxide (CID 13371658) is 4-(2,6,7-trichloropteridin-4-yl)-1,4-thiazinane 1-oxide.
What is the SMILES notation for 4-(2,6,7-trichloropteridin-4-yl)-1,4-thiazinane 1-oxide?
The canonical SMILES for 4-(2,6,7-trichloropteridin-4-yl)-1,4-thiazinane 1-oxide is O=S1CCN(c2nc(Cl)nc3nc(Cl)c(Cl)nc23)CC1.
What is the InChIKey of 4-(2,6,7-trichloropteridin-4-yl)-1,4-thiazinane 1-oxide?
The InChIKey is GNCZZBSYFQUOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl3N5OS/c11-6-7(12)15-8-5(14-6)9(17-10(13)16-8)18-1-3-20(19)4-2-18/h1-4H2.
What are the key properties of 4-(2,6,7-trichloropteridin-4-yl)-1,4-thiazinane 1-oxide?
4-(2,6,7-trichloropteridin-4-yl)-1,4-thiazinane 1-oxide has a molecular weight of 352.63 g/mol, XLogP of 1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6,7-trichloropteridin-4-yl)-1,4-thiazinane 1-oxide is sourced from PubChem (CID 13371658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).