CID 166555025

C13H20BNO4S2 — CID 166555025

IUPAC—
SMILESCOC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cn1.SS
InChIInChI=1S/C13H18BNO4.H2S2/c1-12(2)13(3,4)19-14(18-12)9-6-7-10(15-8-9)11(16)17-5;1-2/h6-8H,1-5H3;1-2H
InChIKeyMMYAKGVWXAOEKK-UHFFFAOYSA-N
MW329.25 g/mol
LogP1.93
Rot. Bonds2

About CID 166555025

CID 166555025 (PubChem CID 166555025) has the molecular formula C13H20BNO4S2 and a molecular weight of 329.25 g/mol.

Molecular Properties

Compound NameCID 166555025
PubChem CID166555025
Molecular FormulaC13H20BNO4S2
Molecular Weight329.25 g/mol
Exact Mass329.09
IUPAC Name—
SMILESCOC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cn1.SS
InChIInChI=1S/C13H18BNO4.H2S2/c1-12(2)13(3,4)19-14(18-12)9-6-7-10(15-8-9)11(16)17-5;1-2/h6-8H,1-5H3;1-2H
InChIKeyMMYAKGVWXAOEKK-UHFFFAOYSA-N
XLogP1.93
TPSA57.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.25
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate
CID 67977255
[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-(3,5,8-trimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 143414289
methyl 2-[ethyl(methyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate
CID 99771145
N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]prop-2-enamide
CID 175985481
methyl 5-ethynylpyridine-2-carboxylate
CID 568567
N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]acetamide
CID 46739601
3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propan-1-ol
CID 170985302
methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
CID 53217133
methyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 22171502
methyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate
CID 53216766
N-methyl-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]amino]acetamide
CID 131552920
methyl 2-amino-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate
CID 11428145

Frequently Asked Questions

What is the IUPAC name of CID 166555025?
The IUPAC name of CID 166555025 (CID 166555025) is not available.
What is the SMILES notation for CID 166555025?
The canonical SMILES for CID 166555025 is COC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cn1.SS.
What is the InChIKey of CID 166555025?
The InChIKey is MMYAKGVWXAOEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BNO4.H2S2/c1-12(2)13(3,4)19-14(18-12)9-6-7-10(15-8-9)11(16)17-5;1-2/h6-8H,1-5H3;1-2H.
What are the key properties of CID 166555025?
CID 166555025 has a molecular weight of 329.25 g/mol, XLogP of 1.93, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166555025 is sourced from PubChem (CID 166555025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).