4-cyclohexa-1,3-dien-1-ylsulfanyl-1,5-dimethylcyclohexa-1,3-diene

C14H18S — CID 70865588

IUPAC4-cyclohexa-1,3-dien-1-ylsulfanyl-1,5-dimethylcyclohexa-1,3-diene
SMILESCC1=CC=C(SC2=CC=CCC2)C(C)C1
InChIInChI=1S/C14H18S/c1-11-8-9-14(12(2)10-11)15-13-6-4-3-5-7-13/h3-4,6,8-9,12H,5,7,10H2,1-2H3
InChIKeyAVAYXEGQYQFBLQ-UHFFFAOYSA-N
MW218.36 g/mol
LogP4.82
Rot. Bonds2

About 4-cyclohexa-1,3-dien-1-ylsulfanyl-1,5-dimethylcyclohexa-1,3-diene

4-cyclohexa-1,3-dien-1-ylsulfanyl-1,5-dimethylcyclohexa-1,3-diene (PubChem CID 70865588) has the molecular formula C14H18S and a molecular weight of 218.36 g/mol. Its IUPAC name is 4-cyclohexa-1,3-dien-1-ylsulfanyl-1,5-dimethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name4-cyclohexa-1,3-dien-1-ylsulfanyl-1,5-dimethylcyclohexa-1,3-diene
PubChem CID70865588
Molecular FormulaC14H18S
Molecular Weight218.36 g/mol
Exact Mass218.11
IUPAC Name4-cyclohexa-1,3-dien-1-ylsulfanyl-1,5-dimethylcyclohexa-1,3-diene
SMILESCC1=CC=C(SC2=CC=CCC2)C(C)C1
InChIInChI=1S/C14H18S/c1-11-8-9-14(12(2)10-11)15-13-6-4-3-5-7-13/h3-4,6,8-9,12H,5,7,10H2,1-2H3
InChIKeyAVAYXEGQYQFBLQ-UHFFFAOYSA-N
XLogP4.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.36
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-1,3-dien-1-ylsulfanyl-1,5-dimethylcyclohexa-1,3-diene?
The IUPAC name of 4-cyclohexa-1,3-dien-1-ylsulfanyl-1,5-dimethylcyclohexa-1,3-diene (CID 70865588) is 4-cyclohexa-1,3-dien-1-ylsulfanyl-1,5-dimethylcyclohexa-1,3-diene.
What is the SMILES notation for 4-cyclohexa-1,3-dien-1-ylsulfanyl-1,5-dimethylcyclohexa-1,3-diene?
The canonical SMILES for 4-cyclohexa-1,3-dien-1-ylsulfanyl-1,5-dimethylcyclohexa-1,3-diene is CC1=CC=C(SC2=CC=CCC2)C(C)C1.
What is the InChIKey of 4-cyclohexa-1,3-dien-1-ylsulfanyl-1,5-dimethylcyclohexa-1,3-diene?
The InChIKey is AVAYXEGQYQFBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18S/c1-11-8-9-14(12(2)10-11)15-13-6-4-3-5-7-13/h3-4,6,8-9,12H,5,7,10H2,1-2H3.
What are the key properties of 4-cyclohexa-1,3-dien-1-ylsulfanyl-1,5-dimethylcyclohexa-1,3-diene?
4-cyclohexa-1,3-dien-1-ylsulfanyl-1,5-dimethylcyclohexa-1,3-diene has a molecular weight of 218.36 g/mol, XLogP of 4.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-1,3-dien-1-ylsulfanyl-1,5-dimethylcyclohexa-1,3-diene is sourced from PubChem (CID 70865588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).