1-cyclohexa-1,3-dien-1-ylsulfanyl-4-methylcyclohexa-1,3-diene

C13H16S — CID 71110721

IUPAC1-cyclohexa-1,3-dien-1-ylsulfanyl-4-methylcyclohexa-1,3-diene
SMILESCC1=CC=C(SC2=CC=CCC2)CC1
InChIInChI=1S/C13H16S/c1-11-7-9-13(10-8-11)14-12-5-3-2-4-6-12/h2-3,5,7,9H,4,6,8,10H2,1H3
InChIKeyTUPQLHHVTFAMCU-UHFFFAOYSA-N
MW204.34 g/mol
LogP4.58
Rot. Bonds2

About 1-cyclohexa-1,3-dien-1-ylsulfanyl-4-methylcyclohexa-1,3-diene

1-cyclohexa-1,3-dien-1-ylsulfanyl-4-methylcyclohexa-1,3-diene (PubChem CID 71110721) has the molecular formula C13H16S and a molecular weight of 204.34 g/mol. Its IUPAC name is 1-cyclohexa-1,3-dien-1-ylsulfanyl-4-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-cyclohexa-1,3-dien-1-ylsulfanyl-4-methylcyclohexa-1,3-diene
PubChem CID71110721
Molecular FormulaC13H16S
Molecular Weight204.34 g/mol
Exact Mass204.10
IUPAC Name1-cyclohexa-1,3-dien-1-ylsulfanyl-4-methylcyclohexa-1,3-diene
SMILESCC1=CC=C(SC2=CC=CCC2)CC1
InChIInChI=1S/C13H16S/c1-11-7-9-13(10-8-11)14-12-5-3-2-4-6-12/h2-3,5,7,9H,4,6,8,10H2,1H3
InChIKeyTUPQLHHVTFAMCU-UHFFFAOYSA-N
XLogP4.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.34
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-1,3-dien-1-ylsulfanyl-4-methylcyclohexa-1,3-diene?
The IUPAC name of 1-cyclohexa-1,3-dien-1-ylsulfanyl-4-methylcyclohexa-1,3-diene (CID 71110721) is 1-cyclohexa-1,3-dien-1-ylsulfanyl-4-methylcyclohexa-1,3-diene.
What is the SMILES notation for 1-cyclohexa-1,3-dien-1-ylsulfanyl-4-methylcyclohexa-1,3-diene?
The canonical SMILES for 1-cyclohexa-1,3-dien-1-ylsulfanyl-4-methylcyclohexa-1,3-diene is CC1=CC=C(SC2=CC=CCC2)CC1.
What is the InChIKey of 1-cyclohexa-1,3-dien-1-ylsulfanyl-4-methylcyclohexa-1,3-diene?
The InChIKey is TUPQLHHVTFAMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16S/c1-11-7-9-13(10-8-11)14-12-5-3-2-4-6-12/h2-3,5,7,9H,4,6,8,10H2,1H3.
What are the key properties of 1-cyclohexa-1,3-dien-1-ylsulfanyl-4-methylcyclohexa-1,3-diene?
1-cyclohexa-1,3-dien-1-ylsulfanyl-4-methylcyclohexa-1,3-diene has a molecular weight of 204.34 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-1,3-dien-1-ylsulfanyl-4-methylcyclohexa-1,3-diene is sourced from PubChem (CID 71110721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).