fluoroboronic acid;2-methyl-4-methylsulfanylthieno[2,3-d]pyrimidine

C8H16B4F4N2O8S2 — CID 70481252

IUPACfluoroboronic acid;2-methyl-4-methylsulfanylthieno[2,3-d]pyrimidine
SMILESCSc1nc(C)nc2sccc12.OB(O)F.OB(O)F.OB(O)F.OB(O)F
InChIInChI=1S/C8H8N2S2.4BFH2O2/c1-5-9-7(11-2)6-3-4-12-8(6)10-5;4*2-1(3)4/h3-4H,1-2H3;4*3-4H
InChIKeyHCCQLNNIEGRAMY-UHFFFAOYSA-N
MW451.60 g/mol
LogP-1.58
Rot. Bonds1

About fluoroboronic acid;2-methyl-4-methylsulfanylthieno[2,3-d]pyrimidine

fluoroboronic acid;2-methyl-4-methylsulfanylthieno[2,3-d]pyrimidine (PubChem CID 70481252) has the molecular formula C8H16B4F4N2O8S2 and a molecular weight of 451.60 g/mol. Its IUPAC name is fluoroboronic acid;2-methyl-4-methylsulfanylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Namefluoroboronic acid;2-methyl-4-methylsulfanylthieno[2,3-d]pyrimidine
PubChem CID70481252
Molecular FormulaC8H16B4F4N2O8S2
Molecular Weight451.60 g/mol
Exact Mass452.07
IUPAC Namefluoroboronic acid;2-methyl-4-methylsulfanylthieno[2,3-d]pyrimidine
SMILESCSc1nc(C)nc2sccc12.OB(O)F.OB(O)F.OB(O)F.OB(O)F
InChIInChI=1S/C8H8N2S2.4BFH2O2/c1-5-9-7(11-2)6-3-4-12-8(6)10-5;4*2-1(3)4/h3-4H,1-2H3;4*3-4H
InChIKeyHCCQLNNIEGRAMY-UHFFFAOYSA-N
XLogP-1.58
TPSA187.62 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500451.60
LogP ≤ 5-1.58
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of fluoroboronic acid;2-methyl-4-methylsulfanylthieno[2,3-d]pyrimidine?
The IUPAC name of fluoroboronic acid;2-methyl-4-methylsulfanylthieno[2,3-d]pyrimidine (CID 70481252) is fluoroboronic acid;2-methyl-4-methylsulfanylthieno[2,3-d]pyrimidine.
What is the SMILES notation for fluoroboronic acid;2-methyl-4-methylsulfanylthieno[2,3-d]pyrimidine?
The canonical SMILES for fluoroboronic acid;2-methyl-4-methylsulfanylthieno[2,3-d]pyrimidine is CSc1nc(C)nc2sccc12.OB(O)F.OB(O)F.OB(O)F.OB(O)F.
What is the InChIKey of fluoroboronic acid;2-methyl-4-methylsulfanylthieno[2,3-d]pyrimidine?
The InChIKey is HCCQLNNIEGRAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2S2.4BFH2O2/c1-5-9-7(11-2)6-3-4-12-8(6)10-5;4*2-1(3)4/h3-4H,1-2H3;4*3-4H.
What are the key properties of fluoroboronic acid;2-methyl-4-methylsulfanylthieno[2,3-d]pyrimidine?
fluoroboronic acid;2-methyl-4-methylsulfanylthieno[2,3-d]pyrimidine has a molecular weight of 451.60 g/mol, XLogP of -1.58, 1 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for fluoroboronic acid;2-methyl-4-methylsulfanylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 70481252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).