ethane;N-[3-ethenyl-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-methylthiohydroxylamine

C15H25BN2O2S — CID 143020133

IUPACethane;N-[3-ethenyl-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-methylthiohydroxylamine
SMILESC=Cc1cc(B2OC(C)C(C)(C)O2)cnc1N(C)S.CC
InChIInChI=1S/C13H19BN2O2S.C2H6/c1-6-10-7-11(8-15-12(10)16(5)19)14-17-9(2)13(3,4)18-14;1-2/h6-9,19H,1H2,2-5H3;1-2H3
InChIKeyKXYDEUHRGFSTNH-UHFFFAOYSA-N
MW308.26 g/mol
LogP2.94
Rot. Bonds3

About ethane;N-[3-ethenyl-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-methylthiohydroxylamine

ethane;N-[3-ethenyl-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-methylthiohydroxylamine (PubChem CID 143020133) has the molecular formula C15H25BN2O2S and a molecular weight of 308.26 g/mol. Its IUPAC name is ethane;N-[3-ethenyl-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-methylthiohydroxylamine.

Molecular Properties

Compound Nameethane;N-[3-ethenyl-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-methylthiohydroxylamine
PubChem CID143020133
Molecular FormulaC15H25BN2O2S
Molecular Weight308.26 g/mol
Exact Mass308.17
IUPAC Nameethane;N-[3-ethenyl-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-methylthiohydroxylamine
SMILESC=Cc1cc(B2OC(C)C(C)(C)O2)cnc1N(C)S.CC
InChIInChI=1S/C13H19BN2O2S.C2H6/c1-6-10-7-11(8-15-12(10)16(5)19)14-17-9(2)13(3,4)18-14;1-2/h6-9,19H,1H2,2-5H3;1-2H3
InChIKeyKXYDEUHRGFSTNH-UHFFFAOYSA-N
XLogP2.94
TPSA34.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-ethenyl-1-methyl-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrrole
CID 89050639
ethane;3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 144746462
[5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanamine
CID 71041926
4-[2-[5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethyl]piperazine-1-carbaldehyde
CID 140726665
5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazole
CID 91927727
1-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine
CID 151601197
4,4,5-trimethyl-2-(3-phenylphenyl)-1,3,2-dioxaborolane
CID 158406399
2-chloro-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 143480311
N-methyl-3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 145069362
azane;bromobenzene;4,4,5-trimethyl-2-phenyl-1,3,2-dioxaborolane
CID 159565989
1-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]butan-2-one
CID 68704975
2-[3,4-bis(ethenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 153341613

Frequently Asked Questions

What is the IUPAC name of ethane;N-[3-ethenyl-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-methylthiohydroxylamine?
The IUPAC name of ethane;N-[3-ethenyl-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-methylthiohydroxylamine (CID 143020133) is ethane;N-[3-ethenyl-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-methylthiohydroxylamine.
What is the SMILES notation for ethane;N-[3-ethenyl-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-methylthiohydroxylamine?
The canonical SMILES for ethane;N-[3-ethenyl-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-methylthiohydroxylamine is C=Cc1cc(B2OC(C)C(C)(C)O2)cnc1N(C)S.CC.
What is the InChIKey of ethane;N-[3-ethenyl-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-methylthiohydroxylamine?
The InChIKey is KXYDEUHRGFSTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BN2O2S.C2H6/c1-6-10-7-11(8-15-12(10)16(5)19)14-17-9(2)13(3,4)18-14;1-2/h6-9,19H,1H2,2-5H3;1-2H3.
What are the key properties of ethane;N-[3-ethenyl-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-methylthiohydroxylamine?
ethane;N-[3-ethenyl-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-methylthiohydroxylamine has a molecular weight of 308.26 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[3-ethenyl-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-methylthiohydroxylamine is sourced from PubChem (CID 143020133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).