2-(3-bromopropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol

C9H12BrNO3S2 — CID 59144205

IUPAC2-(3-bromopropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol
SMILESO=S1(=O)c2sccc2C(O)CN1CCCBr
InChIInChI=1S/C9H12BrNO3S2/c10-3-1-4-11-6-8(12)7-2-5-15-9(7)16(11,13)14/h2,5,8,12H,1,3-4,6H2
InChIKeyNIGWFBLJCYPFFQ-UHFFFAOYSA-N
MW326.24 g/mol
LogP1.57
Rot. Bonds3

About 2-(3-bromopropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol

2-(3-bromopropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol (PubChem CID 59144205) has the molecular formula C9H12BrNO3S2 and a molecular weight of 326.24 g/mol. Its IUPAC name is 2-(3-bromopropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol.

Molecular Properties

Compound Name2-(3-bromopropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol
PubChem CID59144205
Molecular FormulaC9H12BrNO3S2
Molecular Weight326.24 g/mol
Exact Mass324.94
IUPAC Name2-(3-bromopropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol
SMILESO=S1(=O)c2sccc2C(O)CN1CCCBr
InChIInChI=1S/C9H12BrNO3S2/c10-3-1-4-11-6-8(12)7-2-5-15-9(7)16(11,13)14/h2,5,8,12H,1,3-4,6H2
InChIKeyNIGWFBLJCYPFFQ-UHFFFAOYSA-N
XLogP1.57
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.24
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromopropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol?
The IUPAC name of 2-(3-bromopropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol (CID 59144205) is 2-(3-bromopropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol.
What is the SMILES notation for 2-(3-bromopropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol?
The canonical SMILES for 2-(3-bromopropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol is O=S1(=O)c2sccc2C(O)CN1CCCBr.
What is the InChIKey of 2-(3-bromopropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol?
The InChIKey is NIGWFBLJCYPFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO3S2/c10-3-1-4-11-6-8(12)7-2-5-15-9(7)16(11,13)14/h2,5,8,12H,1,3-4,6H2.
What are the key properties of 2-(3-bromopropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol?
2-(3-bromopropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol has a molecular weight of 326.24 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol is sourced from PubChem (CID 59144205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).