2-butylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine

C14H23BN2O2S — CID 163201414

IUPAC2-butylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
SMILESCCCCSc1ncc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C14H23BN2O2S/c1-6-7-8-20-12-16-9-11(10-17-12)15-18-13(2,3)14(4,5)19-15/h9-10H,6-8H2,1-5H3
InChIKeyWLQSDNPTGRKHLO-UHFFFAOYSA-N
MW294.23 g/mol
LogP2.67
Rot. Bonds5

About 2-butylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine

2-butylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine (PubChem CID 163201414) has the molecular formula C14H23BN2O2S and a molecular weight of 294.23 g/mol. Its IUPAC name is 2-butylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine.

Molecular Properties

Compound Name2-butylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
PubChem CID163201414
Molecular FormulaC14H23BN2O2S
Molecular Weight294.23 g/mol
Exact Mass294.16
IUPAC Name2-butylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
SMILESCCCCSc1ncc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C14H23BN2O2S/c1-6-7-8-20-12-16-9-11(10-17-12)15-18-13(2,3)14(4,5)19-15/h9-10H,6-8H2,1-5H3
InChIKeyWLQSDNPTGRKHLO-UHFFFAOYSA-N
XLogP2.67
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.23
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine?
The IUPAC name of 2-butylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine (CID 163201414) is 2-butylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine.
What is the SMILES notation for 2-butylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine?
The canonical SMILES for 2-butylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine is CCCCSc1ncc(B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of 2-butylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine?
The InChIKey is WLQSDNPTGRKHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BN2O2S/c1-6-7-8-20-12-16-9-11(10-17-12)15-18-13(2,3)14(4,5)19-15/h9-10H,6-8H2,1-5H3.
What are the key properties of 2-butylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine?
2-butylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine has a molecular weight of 294.23 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine is sourced from PubChem (CID 163201414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).