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

C10H13BrClNO3S2 — CID 22058055

IUPAC2-(4-bromobutyl)-6-chloro-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol
SMILESO=S1(=O)c2sc(Cl)cc2C(O)CN1CCCCBr
InChIInChI=1S/C10H13BrClNO3S2/c11-3-1-2-4-13-6-8(14)7-5-9(12)17-10(7)18(13,15)16/h5,8,14H,1-4,6H2
InChIKeyYTHMWFYHDDKEPK-UHFFFAOYSA-N
MW374.71 g/mol
LogP2.61
Rot. Bonds4

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

2-(4-bromobutyl)-6-chloro-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol (PubChem CID 22058055) has the molecular formula C10H13BrClNO3S2 and a molecular weight of 374.71 g/mol. Its IUPAC name is 2-(4-bromobutyl)-6-chloro-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol.

Molecular Properties

Compound Name2-(4-bromobutyl)-6-chloro-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol
PubChem CID22058055
Molecular FormulaC10H13BrClNO3S2
Molecular Weight374.71 g/mol
Exact Mass372.92
IUPAC Name2-(4-bromobutyl)-6-chloro-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol
SMILESO=S1(=O)c2sc(Cl)cc2C(O)CN1CCCCBr
InChIInChI=1S/C10H13BrClNO3S2/c11-3-1-2-4-13-6-8(14)7-5-9(12)17-10(7)18(13,15)16/h5,8,14H,1-4,6H2
InChIKeyYTHMWFYHDDKEPK-UHFFFAOYSA-N
XLogP2.61
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.71
LogP ≤ 52.61
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'}

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Related Compounds

(4S)-6-chloro-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno(3,2-e)thiazin-4-ol
CID 9926764
(4S)-6-chloro-1,1-dioxo-3,4-dihydro-2H-thieno(3,2-e)thiazin-4-ol
CID 11746721
2-(3-bromopropyl)-4-hydroxy-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine 1,1-dioxide
CID 59144205
6-Chloro-4-hydroxy-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine 1,1-dioxide
CID 11010059
(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
2-(2-Bromoethyl)-6-chloro-3,4-dihydro-4-hydroxy-2H-thieno[3,2-e]-1,2-thiazine 1,1-dioxide
CID 19434015
4-Hydroxy-2-(3-hydroxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
CID 19737932
2-Allyl-3,4-dihydro-4-hydroxy-2H-thieno[3,2-e]-1,2-thiazine 1,1-dioxide
CID 19737997

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromobutyl)-6-chloro-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol?
The IUPAC name of 2-(4-bromobutyl)-6-chloro-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol (CID 22058055) is 2-(4-bromobutyl)-6-chloro-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol.
What is the SMILES notation for 2-(4-bromobutyl)-6-chloro-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol?
The canonical SMILES for 2-(4-bromobutyl)-6-chloro-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol is O=S1(=O)c2sc(Cl)cc2C(O)CN1CCCCBr.
What is the InChIKey of 2-(4-bromobutyl)-6-chloro-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol?
The InChIKey is YTHMWFYHDDKEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrClNO3S2/c11-3-1-2-4-13-6-8(14)7-5-9(12)17-10(7)18(13,15)16/h5,8,14H,1-4,6H2.
What are the key properties of 2-(4-bromobutyl)-6-chloro-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol?
2-(4-bromobutyl)-6-chloro-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol has a molecular weight of 374.71 g/mol, XLogP of 2.61, 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-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol is sourced from PubChem (CID 22058055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).