CID 156804258

C11H10B2N2O3S — CID 156804258

IUPAC—
SMILES[B]C([B])(O)C1CCC(n2cc(C#C)c(=O)[nH]c2=S)O1
InChIInChI=1S/C11H10B2N2O3S/c1-2-6-5-15(10(19)14-9(6)16)8-4-3-7(18-8)11(12,13)17/h1,5,7-8,17H,3-4H2,(H,14,16,19)
InChIKeyDKRORYLTZYYKRU-UHFFFAOYSA-N
MW271.90 g/mol
LogP-0.45
Rot. Bonds2

About CID 156804258

CID 156804258 (PubChem CID 156804258) has the molecular formula C11H10B2N2O3S and a molecular weight of 271.90 g/mol.

Molecular Properties

Compound NameCID 156804258
PubChem CID156804258
Molecular FormulaC11H10B2N2O3S
Molecular Weight271.90 g/mol
Exact Mass272.06
IUPAC Name—
SMILES[B]C([B])(O)C1CCC(n2cc(C#C)c(=O)[nH]c2=S)O1
InChIInChI=1S/C11H10B2N2O3S/c1-2-6-5-15(10(19)14-9(6)16)8-4-3-7(18-8)11(12,13)17/h1,5,7-8,17H,3-4H2,(H,14,16,19)
InChIKeyDKRORYLTZYYKRU-UHFFFAOYSA-N
XLogP-0.45
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.90
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 156804470
CID 156804470
5-ethynyl-1-[(5S)-5-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 156803847
CID 153342408
CID 153342408
[[5-(5-ethynyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-dihydroxymethyl] 2-aminoacetate;propane
CID 171528611
5-ethynyl-1-[(5S)-5-hydroxyoxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 153342171
CID 171529014
CID 171529014
CID 153342045
CID 153342045
2-oxo-4-sulfanylidene-1-[5-(trihydroxymethyl)oxolan-2-yl]pyrimidine-5-carbaldehyde
CID 171529054
1-[(5S)-5-hydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde
CID 156803917
1-[5-[dihydroxy-[(6-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione
CID 153342256
5-ethynyl-1-[(2R,5S)-5-(propoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 89212593
CID 171528701
CID 171528701

Frequently Asked Questions

What is the IUPAC name of CID 156804258?
The IUPAC name of CID 156804258 (CID 156804258) is not available.
What is the SMILES notation for CID 156804258?
The canonical SMILES for CID 156804258 is [B]C([B])(O)C1CCC(n2cc(C#C)c(=O)[nH]c2=S)O1.
What is the InChIKey of CID 156804258?
The InChIKey is DKRORYLTZYYKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10B2N2O3S/c1-2-6-5-15(10(19)14-9(6)16)8-4-3-7(18-8)11(12,13)17/h1,5,7-8,17H,3-4H2,(H,14,16,19).
What are the key properties of CID 156804258?
CID 156804258 has a molecular weight of 271.90 g/mol, XLogP of -0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156804258 is sourced from PubChem (CID 156804258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).