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

C9H12BrNO3S2 — CID 135056232

IUPAC(4S)-2-(3-bromopropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol
SMILESO=S1(=O)c2sccc2[C@H](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/t8-/m1/s1
InChIKeyNIGWFBLJCYPFFQ-MRVPVSSYSA-N
MW326.24 g/mol
LogP1.57
Rot. Bonds3

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

(4S)-2-(3-bromopropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol (PubChem CID 135056232) has the molecular formula C9H12BrNO3S2 and a molecular weight of 326.24 g/mol. Its IUPAC name is (4S)-2-(3-bromopropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol.

Molecular Properties

Compound Name(4S)-2-(3-bromopropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol
PubChem CID135056232
Molecular FormulaC9H12BrNO3S2
Molecular Weight326.24 g/mol
Exact Mass324.94
IUPAC Name(4S)-2-(3-bromopropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol
SMILESO=S1(=O)c2sccc2[C@H](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/t8-/m1/s1
InChIKeyNIGWFBLJCYPFFQ-MRVPVSSYSA-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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Related Compounds

4-Hydroxy-2-(3-methoxypropyl)-3,4-dihydro-2H-thieno(3,2-E)(1,2)thiazine-6-sulfonamide 1,1-dioxide, (S)-
CID 15225314
4-Hydroxy-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine 1,1-dioxide
CID 22901942
(4S)-3,4-Dihydro-2-(3-methoxypropyl)-2H-thieno[3,2-e]-1,2-thiazin-4-ol 1,1-Dioxide
CID 25098537
2H-Thieno(3,2-e)-1,2-thiazin-4-ol, 3,4-dihydro-, 1,1-dioxide, (4S)-
CID 59144197
2-(3-bromopropyl)-4-hydroxy-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine 1,1-dioxide
CID 59144205
N-tert-butyl-2-(3-fluoropropyl)-4-hydroxy-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
CID 57026090
(4S)-4-hydroxy-2-(2-methoxyethyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
CID 11057001
(4S)-1,1-dioxide-3,4-dihydro-4-hydroxy-2-
CID 15225315
4-Hydroxy-2-(2-methoxyethyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
CID 19003522
2-(3-Ethyl-4-hydroxy-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-2-yl)acetic acid
CID 19027001
4-Hydroxy-2-(3-methylsulfanylpropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
CID 19035802
2-(2-Bromoethyl)-6-chloro-3,4-dihydro-4-hydroxy-2H-thieno[3,2-e]-1,2-thiazine 1,1-dioxide
CID 19434015

Frequently Asked Questions

What is the IUPAC name of (4S)-2-(3-bromopropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol?
The IUPAC name of (4S)-2-(3-bromopropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol (CID 135056232) is (4S)-2-(3-bromopropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol.
What is the SMILES notation for (4S)-2-(3-bromopropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol?
The canonical SMILES for (4S)-2-(3-bromopropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol is O=S1(=O)c2sccc2[C@H](O)CN1CCCBr.
What is the InChIKey of (4S)-2-(3-bromopropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol?
The InChIKey is NIGWFBLJCYPFFQ-MRVPVSSYSA-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/t8-/m1/s1.
What are the key properties of (4S)-2-(3-bromopropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol?
(4S)-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 (4S)-2-(3-bromopropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol is sourced from PubChem (CID 135056232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).