2-(2-bromoethyl)-6-chloro-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol

C8H9BrClNO3S2 — CID 19434015

IUPAC2-(2-bromoethyl)-6-chloro-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol
SMILESO=S1(=O)c2sc(Cl)cc2C(O)CN1CCBr
InChIInChI=1S/C8H9BrClNO3S2/c9-1-2-11-4-6(12)5-3-7(10)15-8(5)16(11,13)14/h3,6,12H,1-2,4H2
InChIKeySXAYJLKQSPRVMS-UHFFFAOYSA-N
MW346.66 g/mol
LogP1.83
Rot. Bonds2

About 2-(2-bromoethyl)-6-chloro-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol

2-(2-bromoethyl)-6-chloro-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol (PubChem CID 19434015) has the molecular formula C8H9BrClNO3S2 and a molecular weight of 346.66 g/mol. Its IUPAC name is 2-(2-bromoethyl)-6-chloro-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol.

Molecular Properties

Compound Name2-(2-bromoethyl)-6-chloro-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol
PubChem CID19434015
Molecular FormulaC8H9BrClNO3S2
Molecular Weight346.66 g/mol
Exact Mass344.89
IUPAC Name2-(2-bromoethyl)-6-chloro-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol
SMILESO=S1(=O)c2sc(Cl)cc2C(O)CN1CCBr
InChIInChI=1S/C8H9BrClNO3S2/c9-1-2-11-4-6(12)5-3-7(10)15-8(5)16(11,13)14/h3,6,12H,1-2,4H2
InChIKeySXAYJLKQSPRVMS-UHFFFAOYSA-N
XLogP1.83
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.66
LogP ≤ 51.83
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-(2-bromoethyl)-6-chloro-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol?
The IUPAC name of 2-(2-bromoethyl)-6-chloro-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol (CID 19434015) is 2-(2-bromoethyl)-6-chloro-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol.
What is the SMILES notation for 2-(2-bromoethyl)-6-chloro-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol?
The canonical SMILES for 2-(2-bromoethyl)-6-chloro-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol is O=S1(=O)c2sc(Cl)cc2C(O)CN1CCBr.
What is the InChIKey of 2-(2-bromoethyl)-6-chloro-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol?
The InChIKey is SXAYJLKQSPRVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrClNO3S2/c9-1-2-11-4-6(12)5-3-7(10)15-8(5)16(11,13)14/h3,6,12H,1-2,4H2.
What are the key properties of 2-(2-bromoethyl)-6-chloro-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol?
2-(2-bromoethyl)-6-chloro-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol has a molecular weight of 346.66 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoethyl)-6-chloro-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol is sourced from PubChem (CID 19434015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).