2-(4-bromobutyl)-6-chloro-3,4-dihydrothieno[3,2-e]thiazin-4-ol

C10H13BrClNOS2 — CID 91276210

IUPAC2-(4-bromobutyl)-6-chloro-3,4-dihydrothieno[3,2-e]thiazin-4-ol
SMILESOC1CN(CCCCBr)Sc2sc(Cl)cc21
InChIInChI=1S/C10H13BrClNOS2/c11-3-1-2-4-13-6-8(14)7-5-9(12)15-10(7)16-13/h5,8,14H,1-4,6H2
InChIKeyHBIICOBLSPYCQB-UHFFFAOYSA-N
MW342.71 g/mol
LogP3.93
Rot. Bonds4

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

2-(4-bromobutyl)-6-chloro-3,4-dihydrothieno[3,2-e]thiazin-4-ol (PubChem CID 91276210) has the molecular formula C10H13BrClNOS2 and a molecular weight of 342.71 g/mol. Its IUPAC name is 2-(4-bromobutyl)-6-chloro-3,4-dihydrothieno[3,2-e]thiazin-4-ol.

Molecular Properties

Compound Name2-(4-bromobutyl)-6-chloro-3,4-dihydrothieno[3,2-e]thiazin-4-ol
PubChem CID91276210
Molecular FormulaC10H13BrClNOS2
Molecular Weight342.71 g/mol
Exact Mass340.93
IUPAC Name2-(4-bromobutyl)-6-chloro-3,4-dihydrothieno[3,2-e]thiazin-4-ol
SMILESOC1CN(CCCCBr)Sc2sc(Cl)cc21
InChIInChI=1S/C10H13BrClNOS2/c11-3-1-2-4-13-6-8(14)7-5-9(12)15-10(7)16-13/h5,8,14H,1-4,6H2
InChIKeyHBIICOBLSPYCQB-UHFFFAOYSA-N
XLogP3.93
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.71
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-bromobutyl)-6-chloro-3,4-dihydrothieno[3,2-e]thiazin-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-6-chloro-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno(3,2-e)thiazin-4-ol
CID 9926764
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
6-chloro-3,4-dihydro-2-(3-methoxypropyl)-2H-thieno[3,2-e]-1,2-thiazin-4-ol 1, 1-dioxide
CID 11109721
(4S)-6-Chloro-4-hydroxy-2-(2-methoxyethyl)-3,4-dihydro-1lambda~6~-thieno[3,2-e][1,2]thiazine-1,1(2H)-dione
CID 15294529
(S)-3,4-dihydro-6-chloro-4-hydroxy-2-(4-methoxybutyl)-2H-thieno[3,2-e]-1,2-thiazine-1,1-dioxide
CID 18654596
6-Chloro-2-(3-methoxypropyl)-3,4-dihydrothieno[3,2-e]thiazin-4-ol
CID 19370783
6-chloro-3,4-dihydro-2H-thieno[3,2-e]thiazin-4-ol
CID 19370789
2-(2-Bromoethyl)-6-chloro-3,4-dihydro-4-hydroxy-2H-thieno[3,2-e]-1,2-thiazine 1,1-dioxide
CID 19434015
6-chloro-3,4-dihydro-2-(4-bromobutyl)-2H-thieno[3,2-e]-1,2-thiazine-4-ol 1,1-dioxide
CID 22058055
2-(3-Bromopropyl)-3,4-dihydrothieno[3,2-e]thiazin-4-ol
CID 22901966
(4S)-6-chloro-2-(3-methoxypropyl)-3,4-dihydrothieno[3,2-e]thiazin-4-ol
CID 49821569

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromobutyl)-6-chloro-3,4-dihydrothieno[3,2-e]thiazin-4-ol?
The IUPAC name of 2-(4-bromobutyl)-6-chloro-3,4-dihydrothieno[3,2-e]thiazin-4-ol (CID 91276210) is 2-(4-bromobutyl)-6-chloro-3,4-dihydrothieno[3,2-e]thiazin-4-ol.
What is the SMILES notation for 2-(4-bromobutyl)-6-chloro-3,4-dihydrothieno[3,2-e]thiazin-4-ol?
The canonical SMILES for 2-(4-bromobutyl)-6-chloro-3,4-dihydrothieno[3,2-e]thiazin-4-ol is OC1CN(CCCCBr)Sc2sc(Cl)cc21.
What is the InChIKey of 2-(4-bromobutyl)-6-chloro-3,4-dihydrothieno[3,2-e]thiazin-4-ol?
The InChIKey is HBIICOBLSPYCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrClNOS2/c11-3-1-2-4-13-6-8(14)7-5-9(12)15-10(7)16-13/h5,8,14H,1-4,6H2.
What are the key properties of 2-(4-bromobutyl)-6-chloro-3,4-dihydrothieno[3,2-e]thiazin-4-ol?
2-(4-bromobutyl)-6-chloro-3,4-dihydrothieno[3,2-e]thiazin-4-ol has a molecular weight of 342.71 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromobutyl)-6-chloro-3,4-dihydrothieno[3,2-e]thiazin-4-ol is sourced from PubChem (CID 91276210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).