1-(ethylsulfanylmethyl)-3-methylimidazol-3-ium hexafluorophosphate

C7H13F6N2PS — CID 162328748

IUPAC1-(ethylsulfanylmethyl)-3-methylimidazol-3-ium hexafluorophosphate
SMILESCCSCn1cc[n+](C)c1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C7H13N2S.F6P/c1-3-10-7-9-5-4-8(2)6-9;1-7(2,3,4,5)6/h4-6H,3,7H2,1-2H3;/q+1;-1
InChIKeyVYXUHEUFPZZTIJ-UHFFFAOYSA-N
MW302.22 g/mol
LogP4.41
Rot. Bonds3

About 1-(ethylsulfanylmethyl)-3-methylimidazol-3-ium hexafluorophosphate

1-(ethylsulfanylmethyl)-3-methylimidazol-3-ium hexafluorophosphate (PubChem CID 162328748) has the molecular formula C7H13F6N2PS and a molecular weight of 302.22 g/mol. Its IUPAC name is 1-(ethylsulfanylmethyl)-3-methylimidazol-3-ium hexafluorophosphate.

Molecular Properties

Compound Name1-(ethylsulfanylmethyl)-3-methylimidazol-3-ium hexafluorophosphate
PubChem CID162328748
Molecular FormulaC7H13F6N2PS
Molecular Weight302.22 g/mol
Exact Mass302.04
IUPAC Name1-(ethylsulfanylmethyl)-3-methylimidazol-3-ium hexafluorophosphate
SMILESCCSCn1cc[n+](C)c1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C7H13N2S.F6P/c1-3-10-7-9-5-4-8(2)6-9;1-7(2,3,4,5)6/h4-6H,3,7H2,1-2H3;/q+1;-1
InChIKeyVYXUHEUFPZZTIJ-UHFFFAOYSA-N
XLogP4.41
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.22
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 175105794
1-ethyl-3-methylimidazol-3-ium;trihydroiodide
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1-[[3,5-bis[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]-3-methylimidazol-3-ium trihexafluorophosphate
CID 11585884
N,N-diethyl-2-(3-methylimidazol-3-ium-1-yl)ethanamine hexafluorophosphate
CID 56954175
1-ethyl-3-methylimidazol-3-ium;trihydroxy(methyl)phosphanium
CID 157370817
1-(3-bromopropyl)-3-methylimidazol-3-ium hexafluorophosphate
CID 11187159
1-butyl-3-methylimidazol-3-ium;palladium(2+);diacetate;hexafluorophosphate
CID 51051367
CID 87529717
CID 87529717
1-methyl-3-propylimidazol-1-ium;hydrofluoride
CID 175047022
1-methyl-3-propylimidazol-1-ium iodide
CID 12971008
azane;1-ethyl-3-methylimidazol-3-ium;oxalonitrile
CID 175296554
2-ethylsulfanyl-1-(3-methylimidazol-3-ium-1-yl)ethanone bromide
CID 175589463

Frequently Asked Questions

What is the IUPAC name of 1-(ethylsulfanylmethyl)-3-methylimidazol-3-ium hexafluorophosphate?
The IUPAC name of 1-(ethylsulfanylmethyl)-3-methylimidazol-3-ium hexafluorophosphate (CID 162328748) is 1-(ethylsulfanylmethyl)-3-methylimidazol-3-ium hexafluorophosphate.
What is the SMILES notation for 1-(ethylsulfanylmethyl)-3-methylimidazol-3-ium hexafluorophosphate?
The canonical SMILES for 1-(ethylsulfanylmethyl)-3-methylimidazol-3-ium hexafluorophosphate is CCSCn1cc[n+](C)c1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 1-(ethylsulfanylmethyl)-3-methylimidazol-3-ium hexafluorophosphate?
The InChIKey is VYXUHEUFPZZTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N2S.F6P/c1-3-10-7-9-5-4-8(2)6-9;1-7(2,3,4,5)6/h4-6H,3,7H2,1-2H3;/q+1;-1.
What are the key properties of 1-(ethylsulfanylmethyl)-3-methylimidazol-3-ium hexafluorophosphate?
1-(ethylsulfanylmethyl)-3-methylimidazol-3-ium hexafluorophosphate has a molecular weight of 302.22 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethylsulfanylmethyl)-3-methylimidazol-3-ium hexafluorophosphate is sourced from PubChem (CID 162328748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).