cyclohexa-1,3-dien-1-yl-cyclohex-2-en-1-yl-methyl-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-λ4-sulfane

C20H25F3S — CID 167148381

IUPACcyclohexa-1,3-dien-1-yl-cyclohex-2-en-1-yl-methyl-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-λ4-sulfane
SMILESCS(C1=CCC(C(F)(F)F)C=C1)(C1=CC=CCC1)C1C=CCCC1
InChIInChI=1S/C20H25F3S/c1-24(17-8-4-2-5-9-17,18-10-6-3-7-11-18)19-14-12-16(13-15-19)20(21,22)23/h2,4,6,8,10,12,14-16,18H,3,5,7,9,11,13H2,1H3
InChIKeyNXAQEUYDAKLVAT-UHFFFAOYSA-N
MW354.48 g/mol
LogP6.79
Rot. Bonds3

About cyclohexa-1,3-dien-1-yl-cyclohex-2-en-1-yl-methyl-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-λ4-sulfane

cyclohexa-1,3-dien-1-yl-cyclohex-2-en-1-yl-methyl-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-λ4-sulfane (PubChem CID 167148381) has the molecular formula C20H25F3S and a molecular weight of 354.48 g/mol. Its IUPAC name is cyclohexa-1,3-dien-1-yl-cyclohex-2-en-1-yl-methyl-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-λ4-sulfane.

Molecular Properties

Compound Namecyclohexa-1,3-dien-1-yl-cyclohex-2-en-1-yl-methyl-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-λ4-sulfane
PubChem CID167148381
Molecular FormulaC20H25F3S
Molecular Weight354.48 g/mol
Exact Mass354.16
IUPAC Namecyclohexa-1,3-dien-1-yl-cyclohex-2-en-1-yl-methyl-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-λ4-sulfane
SMILESCS(C1=CCC(C(F)(F)F)C=C1)(C1=CC=CCC1)C1C=CCCC1
InChIInChI=1S/C20H25F3S/c1-24(17-8-4-2-5-9-17,18-10-6-3-7-11-18)19-14-12-16(13-15-19)20(21,22)23/h2,4,6,8,10,12,14-16,18H,3,5,7,9,11,13H2,1H3
InChIKeyNXAQEUYDAKLVAT-UHFFFAOYSA-N
XLogP6.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.48
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,3-dien-1-yl-cyclohex-2-en-1-yl-methyl-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-λ4-sulfane?
The IUPAC name of cyclohexa-1,3-dien-1-yl-cyclohex-2-en-1-yl-methyl-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-λ4-sulfane (CID 167148381) is cyclohexa-1,3-dien-1-yl-cyclohex-2-en-1-yl-methyl-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-λ4-sulfane.
What is the SMILES notation for cyclohexa-1,3-dien-1-yl-cyclohex-2-en-1-yl-methyl-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-λ4-sulfane?
The canonical SMILES for cyclohexa-1,3-dien-1-yl-cyclohex-2-en-1-yl-methyl-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-λ4-sulfane is CS(C1=CCC(C(F)(F)F)C=C1)(C1=CC=CCC1)C1C=CCCC1.
What is the InChIKey of cyclohexa-1,3-dien-1-yl-cyclohex-2-en-1-yl-methyl-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-λ4-sulfane?
The InChIKey is NXAQEUYDAKLVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3S/c1-24(17-8-4-2-5-9-17,18-10-6-3-7-11-18)19-14-12-16(13-15-19)20(21,22)23/h2,4,6,8,10,12,14-16,18H,3,5,7,9,11,13H2,1H3.
What are the key properties of cyclohexa-1,3-dien-1-yl-cyclohex-2-en-1-yl-methyl-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-λ4-sulfane?
cyclohexa-1,3-dien-1-yl-cyclohex-2-en-1-yl-methyl-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-λ4-sulfane has a molecular weight of 354.48 g/mol, XLogP of 6.79, 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-1-yl-cyclohex-2-en-1-yl-methyl-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-λ4-sulfane is sourced from PubChem (CID 167148381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).