(1,1-dioxo-1,4-thiazinan-4-yl)-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone

C18H26BNO5S — CID 168511358

IUPAC(1,1-dioxo-1,4-thiazinan-4-yl)-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
SMILESCc1ccc(C(=O)N2CCS(=O)(=O)CC2)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H26BNO5S/c1-13-6-7-14(16(21)20-8-10-26(22,23)11-9-20)12-15(13)19-24-17(2,3)18(4,5)25-19/h6-7,12H,8-11H2,1-5H3
InChIKeyLEKHZTDOQRAMOK-UHFFFAOYSA-N
MW379.29 g/mol
LogP1.16
Rot. Bonds2

About (1,1-dioxo-1,4-thiazinan-4-yl)-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone

(1,1-dioxo-1,4-thiazinan-4-yl)-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone (PubChem CID 168511358) has the molecular formula C18H26BNO5S and a molecular weight of 379.29 g/mol. Its IUPAC name is (1,1-dioxo-1,4-thiazinan-4-yl)-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone.

Molecular Properties

Compound Name(1,1-dioxo-1,4-thiazinan-4-yl)-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
PubChem CID168511358
Molecular FormulaC18H26BNO5S
Molecular Weight379.29 g/mol
Exact Mass379.16
IUPAC Name(1,1-dioxo-1,4-thiazinan-4-yl)-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
SMILESCc1ccc(C(=O)N2CCS(=O)(=O)CC2)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H26BNO5S/c1-13-6-7-14(16(21)20-8-10-26(22,23)11-9-20)12-15(13)19-24-17(2,3)18(4,5)25-19/h6-7,12H,8-11H2,1-5H3
InChIKeyLEKHZTDOQRAMOK-UHFFFAOYSA-N
XLogP1.16
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.29
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-1,4-thiazinan-4-yl)-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The IUPAC name of (1,1-dioxo-1,4-thiazinan-4-yl)-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone (CID 168511358) is (1,1-dioxo-1,4-thiazinan-4-yl)-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone.
What is the SMILES notation for (1,1-dioxo-1,4-thiazinan-4-yl)-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The canonical SMILES for (1,1-dioxo-1,4-thiazinan-4-yl)-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone is Cc1ccc(C(=O)N2CCS(=O)(=O)CC2)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of (1,1-dioxo-1,4-thiazinan-4-yl)-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The InChIKey is LEKHZTDOQRAMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BNO5S/c1-13-6-7-14(16(21)20-8-10-26(22,23)11-9-20)12-15(13)19-24-17(2,3)18(4,5)25-19/h6-7,12H,8-11H2,1-5H3.
What are the key properties of (1,1-dioxo-1,4-thiazinan-4-yl)-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
(1,1-dioxo-1,4-thiazinan-4-yl)-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone has a molecular weight of 379.29 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxo-1,4-thiazinan-4-yl)-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone is sourced from PubChem (CID 168511358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).