3,3-dimethylbut-1-ynyl(diphenyl)sulfanium

C18H19S+ — CID 10893590

IUPAC3,3-dimethylbut-1-ynyl(diphenyl)sulfanium
SMILESCC(C)(C)C#C[S+](c1ccccc1)c1ccccc1
InChIInChI=1S/C18H19S/c1-18(2,3)14-15-19(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13H,1-3H3/q+1
InChIKeyPSELNHAWQYJZRY-UHFFFAOYSA-N
MW267.42 g/mol
LogP4.73
Rot. Bonds2

About 3,3-dimethylbut-1-ynyl(diphenyl)sulfanium

3,3-dimethylbut-1-ynyl(diphenyl)sulfanium (PubChem CID 10893590) has the molecular formula C18H19S+ and a molecular weight of 267.42 g/mol. Its IUPAC name is 3,3-dimethylbut-1-ynyl(diphenyl)sulfanium.

Molecular Properties

Compound Name3,3-dimethylbut-1-ynyl(diphenyl)sulfanium
PubChem CID10893590
Molecular FormulaC18H19S+
Molecular Weight267.42 g/mol
Exact Mass267.12
IUPAC Name3,3-dimethylbut-1-ynyl(diphenyl)sulfanium
SMILESCC(C)(C)C#C[S+](c1ccccc1)c1ccccc1
InChIInChI=1S/C18H19S/c1-18(2,3)14-15-19(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13H,1-3H3/q+1
InChIKeyPSELNHAWQYJZRY-UHFFFAOYSA-N
XLogP4.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.42
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

diphenyl(2-trimethylsilylethynyl)sulfanium
CID 101247630
ethane;2,5,5-trimethylhex-3-yn-2-ylbenzene
CID 143798052
CID 136738522
CID 136738522
nickel;2,2,7,7-tetramethylocta-3,5-diyne;bis(triphenylphosphane)
CID 134992384
9,10-bis(3,3-dimethylbut-1-ynyl)anthracene
CID 102219495
1-(3,3-dimethylbut-1-ynyl)-2-methylsulfanylbenzene
CID 101179296
2-[dimethyl(phenyl)silyl]-5,5-dimethylhex-3-yn-2-ol
CID 166442245
1,8-bis(3,3-dimethylbut-1-ynyl)naphthalene
CID 169050200
3-(4,4-dimethylpent-2-ynylsulfanyl)prop-1-ynylbenzene
CID 11287974
[(3S)-3-ethenyl-6,6-dimethylhept-4-ynyl]benzene
CID 135061212
ethane;2-methylpent-3-yn-2-yloxybenzene
CID 90790921
(E)-6,6-dimethyl-1-phenylhept-1-en-4-yn-3-ol
CID 102383494

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbut-1-ynyl(diphenyl)sulfanium?
The IUPAC name of 3,3-dimethylbut-1-ynyl(diphenyl)sulfanium (CID 10893590) is 3,3-dimethylbut-1-ynyl(diphenyl)sulfanium.
What is the SMILES notation for 3,3-dimethylbut-1-ynyl(diphenyl)sulfanium?
The canonical SMILES for 3,3-dimethylbut-1-ynyl(diphenyl)sulfanium is CC(C)(C)C#C[S+](c1ccccc1)c1ccccc1.
What is the InChIKey of 3,3-dimethylbut-1-ynyl(diphenyl)sulfanium?
The InChIKey is PSELNHAWQYJZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19S/c1-18(2,3)14-15-19(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13H,1-3H3/q+1.
What are the key properties of 3,3-dimethylbut-1-ynyl(diphenyl)sulfanium?
3,3-dimethylbut-1-ynyl(diphenyl)sulfanium has a molecular weight of 267.42 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbut-1-ynyl(diphenyl)sulfanium is sourced from PubChem (CID 10893590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).