7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,9-dihydro-1,3-thiazonine

C13H20BNO2S — CID 123903940

IUPAC7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,9-dihydro-1,3-thiazonine
SMILESCC1(C)OB(C2=CCS/C=N\CC=C2)OC1(C)C
InChIInChI=1S/C13H20BNO2S/c1-12(2)13(3,4)17-14(16-12)11-6-5-8-15-10-18-9-7-11/h5-7,10H,8-9H2,1-4H3/b6-5?,11-7?,15-10-
InChIKeyHREUENSVZWQIBQ-RZMRDAJXSA-N
MW265.19 g/mol
LogP2.88
Rot. Bonds1

About 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,9-dihydro-1,3-thiazonine

7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,9-dihydro-1,3-thiazonine (PubChem CID 123903940) has the molecular formula C13H20BNO2S and a molecular weight of 265.19 g/mol. Its IUPAC name is 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,9-dihydro-1,3-thiazonine.

Molecular Properties

Compound Name7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,9-dihydro-1,3-thiazonine
PubChem CID123903940
Molecular FormulaC13H20BNO2S
Molecular Weight265.19 g/mol
Exact Mass265.13
IUPAC Name7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,9-dihydro-1,3-thiazonine
SMILESCC1(C)OB(C2=CCS/C=N\CC=C2)OC1(C)C
InChIInChI=1S/C13H20BNO2S/c1-12(2)13(3,4)17-14(16-12)11-6-5-8-15-10-18-9-7-11/h5-7,10H,8-9H2,1-4H3/b6-5?,11-7?,15-10-
InChIKeyHREUENSVZWQIBQ-RZMRDAJXSA-N
XLogP2.88
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.19
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-azepine
CID 156736954
2-(1,2-dihydrophosphinin-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90048473
1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-ol
CID 150464617
3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine
CID 166476928
5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole
CID 152792101
14-cyclopenta-1,4-dien-1-yl-13,15-dioxa-14-boradispiro[5.0.57.36]pentadecane
CID 135556141
4,4,5,5-tetramethyl-2-[2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 66897544
4-ethyl-4,5,5-trimethyl-2-(4-methylidenecyclohexa-1,5-dien-1-yl)-1,3,2-dioxaborolane
CID 151417335
2,5-dichloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 44755157
N,N-dimethyl-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopenta-1,3-dien-1-yl]methanamine
CID 135556156
methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-diene-1-carboxylate
CID 146806017
7H-cyclopenta[b]pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine
CID 160510610

Frequently Asked Questions

What is the IUPAC name of 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,9-dihydro-1,3-thiazonine?
The IUPAC name of 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,9-dihydro-1,3-thiazonine (CID 123903940) is 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,9-dihydro-1,3-thiazonine.
What is the SMILES notation for 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,9-dihydro-1,3-thiazonine?
The canonical SMILES for 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,9-dihydro-1,3-thiazonine is CC1(C)OB(C2=CCS/C=N\CC=C2)OC1(C)C.
What is the InChIKey of 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,9-dihydro-1,3-thiazonine?
The InChIKey is HREUENSVZWQIBQ-RZMRDAJXSA-N. The full InChI is InChI=1S/C13H20BNO2S/c1-12(2)13(3,4)17-14(16-12)11-6-5-8-15-10-18-9-7-11/h5-7,10H,8-9H2,1-4H3/b6-5?,11-7?,15-10-.
What are the key properties of 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,9-dihydro-1,3-thiazonine?
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,9-dihydro-1,3-thiazonine has a molecular weight of 265.19 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,9-dihydro-1,3-thiazonine is sourced from PubChem (CID 123903940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).