di(cyclohexa-2,4-dien-1-yl)-ethyl-phenyl-λ4-sulfane

C20H24S — CID 163710255

IUPACdi(cyclohexa-2,4-dien-1-yl)-ethyl-phenyl-λ4-sulfane
SMILESCCS(c1ccccc1)(C1C=CC=CC1)C1C=CC=CC1
InChIInChI=1S/C20H24S/c1-2-21(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-14,16,19-20H,2,15,17H2,1H3
InChIKeyKIPHAQLYILJLNB-UHFFFAOYSA-N
MW296.48 g/mol
LogP5.64
Rot. Bonds4

About di(cyclohexa-2,4-dien-1-yl)-ethyl-phenyl-λ4-sulfane

di(cyclohexa-2,4-dien-1-yl)-ethyl-phenyl-λ4-sulfane (PubChem CID 163710255) has the molecular formula C20H24S and a molecular weight of 296.48 g/mol. Its IUPAC name is di(cyclohexa-2,4-dien-1-yl)-ethyl-phenyl-λ4-sulfane.

Molecular Properties

Compound Namedi(cyclohexa-2,4-dien-1-yl)-ethyl-phenyl-λ4-sulfane
PubChem CID163710255
Molecular FormulaC20H24S
Molecular Weight296.48 g/mol
Exact Mass296.16
IUPAC Namedi(cyclohexa-2,4-dien-1-yl)-ethyl-phenyl-λ4-sulfane
SMILESCCS(c1ccccc1)(C1C=CC=CC1)C1C=CC=CC1
InChIInChI=1S/C20H24S/c1-2-21(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-14,16,19-20H,2,15,17H2,1H3
InChIKeyKIPHAQLYILJLNB-UHFFFAOYSA-N
XLogP5.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.48
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of di(cyclohexa-2,4-dien-1-yl)-ethyl-phenyl-λ4-sulfane?
The IUPAC name of di(cyclohexa-2,4-dien-1-yl)-ethyl-phenyl-λ4-sulfane (CID 163710255) is di(cyclohexa-2,4-dien-1-yl)-ethyl-phenyl-λ4-sulfane.
What is the SMILES notation for di(cyclohexa-2,4-dien-1-yl)-ethyl-phenyl-λ4-sulfane?
The canonical SMILES for di(cyclohexa-2,4-dien-1-yl)-ethyl-phenyl-λ4-sulfane is CCS(c1ccccc1)(C1C=CC=CC1)C1C=CC=CC1.
What is the InChIKey of di(cyclohexa-2,4-dien-1-yl)-ethyl-phenyl-λ4-sulfane?
The InChIKey is KIPHAQLYILJLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24S/c1-2-21(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-14,16,19-20H,2,15,17H2,1H3.
What are the key properties of di(cyclohexa-2,4-dien-1-yl)-ethyl-phenyl-λ4-sulfane?
di(cyclohexa-2,4-dien-1-yl)-ethyl-phenyl-λ4-sulfane has a molecular weight of 296.48 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for di(cyclohexa-2,4-dien-1-yl)-ethyl-phenyl-λ4-sulfane is sourced from PubChem (CID 163710255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).