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

C9H12BrNOS2 — CID 22901966

IUPAC2-(3-bromopropyl)-3,4-dihydrothieno[3,2-e]thiazin-4-ol
SMILESOC1CN(CCCBr)Sc2sccc21
InChIInChI=1S/C9H12BrNOS2/c10-3-1-4-11-6-8(12)7-2-5-13-9(7)14-11/h2,5,8,12H,1,3-4,6H2
InChIKeyQNDCOUHVKBMWGA-UHFFFAOYSA-N
MW294.24 g/mol
LogP2.89
Rot. Bonds3

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

2-(3-bromopropyl)-3,4-dihydrothieno[3,2-e]thiazin-4-ol (PubChem CID 22901966) has the molecular formula C9H12BrNOS2 and a molecular weight of 294.24 g/mol. Its IUPAC name is 2-(3-bromopropyl)-3,4-dihydrothieno[3,2-e]thiazin-4-ol.

Molecular Properties

Compound Name2-(3-bromopropyl)-3,4-dihydrothieno[3,2-e]thiazin-4-ol
PubChem CID22901966
Molecular FormulaC9H12BrNOS2
Molecular Weight294.24 g/mol
Exact Mass292.95
IUPAC Name2-(3-bromopropyl)-3,4-dihydrothieno[3,2-e]thiazin-4-ol
SMILESOC1CN(CCCBr)Sc2sccc21
InChIInChI=1S/C9H12BrNOS2/c10-3-1-4-11-6-8(12)7-2-5-13-9(7)14-11/h2,5,8,12H,1,3-4,6H2
InChIKeyQNDCOUHVKBMWGA-UHFFFAOYSA-N
XLogP2.89
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.24
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S)-3,4-Dihydro-2-(3-methoxypropyl)-2H-thieno[3,2-e]-1,2-thiazin-4-ol 1,1-Dioxide
CID 25098537
2-(3-bromopropyl)-4-hydroxy-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine 1,1-dioxide
CID 59144205
(4S)-2-(3-bromopropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol
CID 135056232
3,4-dihydro-2H-thieno[3,2-e]thiazin-4-ol
CID 17875050
4-Hydroxy-2-(3-methylsulfanylpropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
CID 19035802
2-(3-Ethoxypropyl)-3,4-dihydro-2H-thieno[3,2-e]-1,2-thiazine-4-ol 1,1-dioxide
CID 19434070
2-Allyl-3,4-dihydro-4-hydroxy-2H-thieno[3,2-e]-1,2-thiazine-6-sulfonamide 1,1-dioxide
CID 19737951
2-(2-Methoxyethyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol
CID 19737955
2-Methyl-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol
CID 19737958
2-(3-Hydroxypropyl)-3,4-dihydrothieno[3,2-e]thiazin-4-ol
CID 19737983
2-Allyl-3,4-dihydro-4-hydroxy-2H-thieno[3,2-e]-1,2-thiazine 1,1-dioxide
CID 19737997
6-chloro-3,4-dihydro-2-(4-bromobutyl)-2H-thieno[3,2-e]-1,2-thiazine-4-ol 1,1-dioxide
CID 22058055

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromopropyl)-3,4-dihydrothieno[3,2-e]thiazin-4-ol?
The IUPAC name of 2-(3-bromopropyl)-3,4-dihydrothieno[3,2-e]thiazin-4-ol (CID 22901966) is 2-(3-bromopropyl)-3,4-dihydrothieno[3,2-e]thiazin-4-ol.
What is the SMILES notation for 2-(3-bromopropyl)-3,4-dihydrothieno[3,2-e]thiazin-4-ol?
The canonical SMILES for 2-(3-bromopropyl)-3,4-dihydrothieno[3,2-e]thiazin-4-ol is OC1CN(CCCBr)Sc2sccc21.
What is the InChIKey of 2-(3-bromopropyl)-3,4-dihydrothieno[3,2-e]thiazin-4-ol?
The InChIKey is QNDCOUHVKBMWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNOS2/c10-3-1-4-11-6-8(12)7-2-5-13-9(7)14-11/h2,5,8,12H,1,3-4,6H2.
What are the key properties of 2-(3-bromopropyl)-3,4-dihydrothieno[3,2-e]thiazin-4-ol?
2-(3-bromopropyl)-3,4-dihydrothieno[3,2-e]thiazin-4-ol has a molecular weight of 294.24 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropyl)-3,4-dihydrothieno[3,2-e]thiazin-4-ol is sourced from PubChem (CID 22901966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).