(1-methylpyridin-1-ium-4-yl)-(4-methylsulfanylphenyl)methanone tetrafluoroborate

C14H14BF4NOS — CID 10925578

IUPAC(1-methylpyridin-1-ium-4-yl)-(4-methylsulfanylphenyl)methanone tetrafluoroborate
SMILESCSc1ccc(C(=O)c2cc[n+](C)cc2)cc1.F[B-](F)(F)F
InChIInChI=1S/C14H14NOS.BF4/c1-15-9-7-12(8-10-15)14(16)11-3-5-13(17-2)6-4-11;2-1(3,4)5/h3-10H,1-2H3;/q+1;-1
InChIKeySDXHFNRVCLOUHS-UHFFFAOYSA-N
MW331.14 g/mol
LogP3.76
Rot. Bonds3

About (1-methylpyridin-1-ium-4-yl)-(4-methylsulfanylphenyl)methanone tetrafluoroborate

(1-methylpyridin-1-ium-4-yl)-(4-methylsulfanylphenyl)methanone tetrafluoroborate (PubChem CID 10925578) has the molecular formula C14H14BF4NOS and a molecular weight of 331.14 g/mol. Its IUPAC name is (1-methylpyridin-1-ium-4-yl)-(4-methylsulfanylphenyl)methanone tetrafluoroborate.

Molecular Properties

Compound Name(1-methylpyridin-1-ium-4-yl)-(4-methylsulfanylphenyl)methanone tetrafluoroborate
PubChem CID10925578
Molecular FormulaC14H14BF4NOS
Molecular Weight331.14 g/mol
Exact Mass331.08
IUPAC Name(1-methylpyridin-1-ium-4-yl)-(4-methylsulfanylphenyl)methanone tetrafluoroborate
SMILESCSc1ccc(C(=O)c2cc[n+](C)cc2)cc1.F[B-](F)(F)F
InChIInChI=1S/C14H14NOS.BF4/c1-15-9-7-12(8-10-15)14(16)11-3-5-13(17-2)6-4-11;2-1(3,4)5/h3-10H,1-2H3;/q+1;-1
InChIKeySDXHFNRVCLOUHS-UHFFFAOYSA-N
XLogP3.76
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.14
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(4-bromophenyl)-(1-methylpyridin-1-ium-4-yl)methanone tetrafluoroborate
CID 11783436
(4-methylsulfanylphenyl)-(2,4,5-trifluorophenyl)methanone
CID 103693773
(3,5-difluorophenyl)-(4-methylsulfanylphenyl)methanone
CID 2758307
(4-methylsulfanylphenyl)-(2,3,4-trifluorophenyl)methanone
CID 112694186
1-methyl-4-methylsulfanylpyridin-1-ium
CID 3040626
(2,3-difluorophenyl)-(4-methylsulfanylphenyl)methanone
CID 114973538
[4-fluoro-3-(trifluoromethyl)phenyl]-(4-methylsulfanylphenyl)methanone
CID 107288415
(3-fluoro-5-methylphenyl)-(4-methylsulfanylphenyl)methanone
CID 112694116
(2-fluoro-4-methoxyphenyl)-(4-methylsulfanylphenyl)methanone
CID 79215178
[1-(2-fluorophenyl)pyrrol-3-yl]-(4-methylsulfanylphenyl)methanone
CID 46939835
N-[4-(4-methylsulfanylbenzoyl)phenyl]methanesulfonamide
CID 79212173
(3-chloro-4-methylphenyl)-(4-methylsulfanylphenyl)methanone
CID 113241964

Frequently Asked Questions

What is the IUPAC name of (1-methylpyridin-1-ium-4-yl)-(4-methylsulfanylphenyl)methanone tetrafluoroborate?
The IUPAC name of (1-methylpyridin-1-ium-4-yl)-(4-methylsulfanylphenyl)methanone tetrafluoroborate (CID 10925578) is (1-methylpyridin-1-ium-4-yl)-(4-methylsulfanylphenyl)methanone tetrafluoroborate.
What is the SMILES notation for (1-methylpyridin-1-ium-4-yl)-(4-methylsulfanylphenyl)methanone tetrafluoroborate?
The canonical SMILES for (1-methylpyridin-1-ium-4-yl)-(4-methylsulfanylphenyl)methanone tetrafluoroborate is CSc1ccc(C(=O)c2cc[n+](C)cc2)cc1.F[B-](F)(F)F.
What is the InChIKey of (1-methylpyridin-1-ium-4-yl)-(4-methylsulfanylphenyl)methanone tetrafluoroborate?
The InChIKey is SDXHFNRVCLOUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14NOS.BF4/c1-15-9-7-12(8-10-15)14(16)11-3-5-13(17-2)6-4-11;2-1(3,4)5/h3-10H,1-2H3;/q+1;-1.
What are the key properties of (1-methylpyridin-1-ium-4-yl)-(4-methylsulfanylphenyl)methanone tetrafluoroborate?
(1-methylpyridin-1-ium-4-yl)-(4-methylsulfanylphenyl)methanone tetrafluoroborate has a molecular weight of 331.14 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyridin-1-ium-4-yl)-(4-methylsulfanylphenyl)methanone tetrafluoroborate is sourced from PubChem (CID 10925578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).