cyclohexa-1,3-dien-5-yn-1-yl-methyl-diphenyl-λ4-sulfane

C19H16S — CID 91300297

IUPACcyclohexa-1,3-dien-5-yn-1-yl-methyl-diphenyl-λ4-sulfane
SMILESCS(c1c#cccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H16S/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-9,11-15H,1H3
InChIKeyTZWKFFRGXAWQDB-UHFFFAOYSA-N
MW276.40 g/mol
LogP5.20
Rot. Bonds3

About cyclohexa-1,3-dien-5-yn-1-yl-methyl-diphenyl-λ4-sulfane

cyclohexa-1,3-dien-5-yn-1-yl-methyl-diphenyl-λ4-sulfane (PubChem CID 91300297) has the molecular formula C19H16S and a molecular weight of 276.40 g/mol. Its IUPAC name is cyclohexa-1,3-dien-5-yn-1-yl-methyl-diphenyl-λ4-sulfane.

Molecular Properties

Compound Namecyclohexa-1,3-dien-5-yn-1-yl-methyl-diphenyl-λ4-sulfane
PubChem CID91300297
Molecular FormulaC19H16S
Molecular Weight276.40 g/mol
Exact Mass276.10
IUPAC Namecyclohexa-1,3-dien-5-yn-1-yl-methyl-diphenyl-λ4-sulfane
SMILESCS(c1c#cccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H16S/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-9,11-15H,1H3
InChIKeyTZWKFFRGXAWQDB-UHFFFAOYSA-N
XLogP5.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.40
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,3-dien-5-yn-1-yl-methyl-diphenyl-λ4-sulfane?
The IUPAC name of cyclohexa-1,3-dien-5-yn-1-yl-methyl-diphenyl-λ4-sulfane (CID 91300297) is cyclohexa-1,3-dien-5-yn-1-yl-methyl-diphenyl-λ4-sulfane.
What is the SMILES notation for cyclohexa-1,3-dien-5-yn-1-yl-methyl-diphenyl-λ4-sulfane?
The canonical SMILES for cyclohexa-1,3-dien-5-yn-1-yl-methyl-diphenyl-λ4-sulfane is CS(c1c#cccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of cyclohexa-1,3-dien-5-yn-1-yl-methyl-diphenyl-λ4-sulfane?
The InChIKey is TZWKFFRGXAWQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16S/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-9,11-15H,1H3.
What are the key properties of cyclohexa-1,3-dien-5-yn-1-yl-methyl-diphenyl-λ4-sulfane?
cyclohexa-1,3-dien-5-yn-1-yl-methyl-diphenyl-λ4-sulfane has a molecular weight of 276.40 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,3-dien-5-yn-1-yl-methyl-diphenyl-λ4-sulfane is sourced from PubChem (CID 91300297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).