2-ethylsulfanyl-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrimidine

C14H20BFN2O2S — CID 171109689

IUPAC2-ethylsulfanyl-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrimidine
SMILESCCSc1ncc(C=C(F)B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C14H20BFN2O2S/c1-6-21-12-17-8-10(9-18-12)7-11(16)15-19-13(2,3)14(4,5)20-15/h7-9H,6H2,1-5H3
InChIKeyQPQVDZBTAOHRNR-UHFFFAOYSA-N
MW310.20 g/mol
LogP3.53
Rot. Bonds4

About 2-ethylsulfanyl-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrimidine

2-ethylsulfanyl-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrimidine (PubChem CID 171109689) has the molecular formula C14H20BFN2O2S and a molecular weight of 310.20 g/mol. Its IUPAC name is 2-ethylsulfanyl-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrimidine.

Molecular Properties

Compound Name2-ethylsulfanyl-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrimidine
PubChem CID171109689
Molecular FormulaC14H20BFN2O2S
Molecular Weight310.20 g/mol
Exact Mass310.13
IUPAC Name2-ethylsulfanyl-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrimidine
SMILESCCSc1ncc(C=C(F)B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C14H20BFN2O2S/c1-6-21-12-17-8-10(9-18-12)7-11(16)15-19-13(2,3)14(4,5)20-15/h7-9H,6H2,1-5H3
InChIKeyQPQVDZBTAOHRNR-UHFFFAOYSA-N
XLogP3.53
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrazol-1-yl]pyrimidine
CID 171110529
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 171109752
3-chloro-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2H-pyrazolo[3,4-b]pyridine
CID 171110269
2-[1-fluoro-2-[4-(4-methylphenyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111920
3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-yn-1-amine
CID 171111007
2-[1-fluoro-2-(3-methylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111261
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoic acid
CID 171111325
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 171109663
2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,3-thiazole
CID 171111150
5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-imidazole
CID 171109649
2-[2-(3-bromophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111268
2-(1-fluoro-2-naphthalen-2-ylethenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111326

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrimidine?
The IUPAC name of 2-ethylsulfanyl-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrimidine (CID 171109689) is 2-ethylsulfanyl-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrimidine.
What is the SMILES notation for 2-ethylsulfanyl-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrimidine?
The canonical SMILES for 2-ethylsulfanyl-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrimidine is CCSc1ncc(C=C(F)B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of 2-ethylsulfanyl-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrimidine?
The InChIKey is QPQVDZBTAOHRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BFN2O2S/c1-6-21-12-17-8-10(9-18-12)7-11(16)15-19-13(2,3)14(4,5)20-15/h7-9H,6H2,1-5H3.
What are the key properties of 2-ethylsulfanyl-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrimidine?
2-ethylsulfanyl-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrimidine has a molecular weight of 310.20 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrimidine is sourced from PubChem (CID 171109689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).