7-cyclohepta-2,4,6-trien-1-ylsulfanylcyclohepta-1,3,5-triene

C14H14S — CID 86130057

IUPAC7-cyclohepta-2,4,6-trien-1-ylsulfanylcyclohepta-1,3,5-triene
SMILESC1=CC=CC(SC2C=CC=CC=C2)C=C1
InChIInChI=1S/C14H14S/c1-2-6-10-13(9-5-1)15-14-11-7-3-4-8-12-14/h1-14H
InChIKeyIXOPGUOQJOFZJC-UHFFFAOYSA-N
MW214.33 g/mol
LogP3.82
Rot. Bonds2

About 7-cyclohepta-2,4,6-trien-1-ylsulfanylcyclohepta-1,3,5-triene

7-cyclohepta-2,4,6-trien-1-ylsulfanylcyclohepta-1,3,5-triene (PubChem CID 86130057) has the molecular formula C14H14S and a molecular weight of 214.33 g/mol. Its IUPAC name is 7-cyclohepta-2,4,6-trien-1-ylsulfanylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name7-cyclohepta-2,4,6-trien-1-ylsulfanylcyclohepta-1,3,5-triene
PubChem CID86130057
Molecular FormulaC14H14S
Molecular Weight214.33 g/mol
Exact Mass214.08
IUPAC Name7-cyclohepta-2,4,6-trien-1-ylsulfanylcyclohepta-1,3,5-triene
SMILESC1=CC=CC(SC2C=CC=CC=C2)C=C1
InChIInChI=1S/C14H14S/c1-2-6-10-13(9-5-1)15-14-11-7-3-4-8-12-14/h1-14H
InChIKeyIXOPGUOQJOFZJC-UHFFFAOYSA-N
XLogP3.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-cyclohepta-2,4,6-trien-1-ylsulfanylcyclohepta-1,3,5-triene?
The IUPAC name of 7-cyclohepta-2,4,6-trien-1-ylsulfanylcyclohepta-1,3,5-triene (CID 86130057) is 7-cyclohepta-2,4,6-trien-1-ylsulfanylcyclohepta-1,3,5-triene.
What is the SMILES notation for 7-cyclohepta-2,4,6-trien-1-ylsulfanylcyclohepta-1,3,5-triene?
The canonical SMILES for 7-cyclohepta-2,4,6-trien-1-ylsulfanylcyclohepta-1,3,5-triene is C1=CC=CC(SC2C=CC=CC=C2)C=C1.
What is the InChIKey of 7-cyclohepta-2,4,6-trien-1-ylsulfanylcyclohepta-1,3,5-triene?
The InChIKey is IXOPGUOQJOFZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14S/c1-2-6-10-13(9-5-1)15-14-11-7-3-4-8-12-14/h1-14H.
What are the key properties of 7-cyclohepta-2,4,6-trien-1-ylsulfanylcyclohepta-1,3,5-triene?
7-cyclohepta-2,4,6-trien-1-ylsulfanylcyclohepta-1,3,5-triene has a molecular weight of 214.33 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclohepta-2,4,6-trien-1-ylsulfanylcyclohepta-1,3,5-triene is sourced from PubChem (CID 86130057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).