CID 156803986

C18H23B3N2O5PS — CID 156803986

IUPAC—
SMILES[B]COP1OCc2cc(C)cc(C)c2O1.[B][C@H](CCn1ccc(=S)[nH]c1=O)O[B]C
InChIInChI=1S/C10H12BO3P.C8H11B2N2O2S/c1-7-3-8(2)10-9(4-7)5-12-15(14-10)13-6-11;1-10-14-6(9)2-4-12-5-3-7(15)11-8(12)13/h3-4H,5-6H2,1-2H3;3,5-6H,2,4H2,1H3,(H,11,13,15)/t;6-/m.0/s1
InChIKeyNWBCYIQZUFGDHC-ZCMDIHMWSA-N
MW442.87 g/mol
LogP3.06
Rot. Bonds7

About CID 156803986

CID 156803986 (PubChem CID 156803986) has the molecular formula C18H23B3N2O5PS and a molecular weight of 442.87 g/mol.

Molecular Properties

Compound NameCID 156803986
PubChem CID156803986
Molecular FormulaC18H23B3N2O5PS
Molecular Weight442.87 g/mol
Exact Mass443.13
IUPAC Name—
SMILES[B]COP1OCc2cc(C)cc(C)c2O1.[B][C@H](CCn1ccc(=S)[nH]c1=O)O[B]C
InChIInChI=1S/C10H12BO3P.C8H11B2N2O2S/c1-7-3-8(2)10-9(4-7)5-12-15(14-10)13-6-11;1-10-14-6(9)2-4-12-5-3-7(15)11-8(12)13/h3-4H,5-6H2,1-2H3;3,5-6H,2,4H2,1H3,(H,11,13,15)/t;6-/m.0/s1
InChIKeyNWBCYIQZUFGDHC-ZCMDIHMWSA-N
XLogP3.06
TPSA74.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.87
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 156804377
CID 156804377
CID 171529029
CID 171529029
1-[3-methoxy-4-[(6-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]butyl]-5-methylpyrimidine-2,4-dione
CID 171528676
1-[5-[(6,8-dimethyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 153341978
1-[5-[(6,8-dimethyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde
CID 171529056
1-[5-[(6,8-dimethyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde
CID 153342502
1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one;ethane;fluoromethane;methanol
CID 164881987
1-[4-(4H-1,3,2-benzodioxaphosphinin-2-yloxy)-3-methoxybutyl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one
CID 156804174
CID 171528812
CID 171528812
2-[2-[[2-[(6,8-dimethyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-3,5-dimethylphenyl]methyl]-4,6-dimethylphenoxy]-6,8-dimethyl-4H-1,3,2-benzodioxaphosphinine
CID 16756452
1-[5-[(6-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 156803937
1-[5-[(6,7,8-trimethyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 172580678

Frequently Asked Questions

What is the IUPAC name of CID 156803986?
The IUPAC name of CID 156803986 (CID 156803986) is not available.
What is the SMILES notation for CID 156803986?
The canonical SMILES for CID 156803986 is [B]COP1OCc2cc(C)cc(C)c2O1.[B][C@H](CCn1ccc(=S)[nH]c1=O)O[B]C.
What is the InChIKey of CID 156803986?
The InChIKey is NWBCYIQZUFGDHC-ZCMDIHMWSA-N. The full InChI is InChI=1S/C10H12BO3P.C8H11B2N2O2S/c1-7-3-8(2)10-9(4-7)5-12-15(14-10)13-6-11;1-10-14-6(9)2-4-12-5-3-7(15)11-8(12)13/h3-4H,5-6H2,1-2H3;3,5-6H,2,4H2,1H3,(H,11,13,15)/t;6-/m.0/s1.
What are the key properties of CID 156803986?
CID 156803986 has a molecular weight of 442.87 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156803986 is sourced from PubChem (CID 156803986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).