2-methyl-5-(4-methylcyclohexa-1,5-dien-1-yl)sulfanylcyclohexa-1,3-diene

C14H18S — CID 121296819

IUPAC2-methyl-5-(4-methylcyclohexa-1,5-dien-1-yl)sulfanylcyclohexa-1,3-diene
SMILESCC1=CCC(SC2=CCC(C)C=C2)C=C1
InChIInChI=1S/C14H18S/c1-11-3-7-13(8-4-11)15-14-9-5-12(2)6-10-14/h3-5,7,9-10,12-13H,6,8H2,1-2H3
InChIKeyNMIVMOGJQYCZOD-UHFFFAOYSA-N
MW218.37 g/mol
LogP4.47
Rot. Bonds2

About 2-methyl-5-(4-methylcyclohexa-1,5-dien-1-yl)sulfanylcyclohexa-1,3-diene

2-methyl-5-(4-methylcyclohexa-1,5-dien-1-yl)sulfanylcyclohexa-1,3-diene (PubChem CID 121296819) has the molecular formula C14H18S and a molecular weight of 218.37 g/mol. Its IUPAC name is 2-methyl-5-(4-methylcyclohexa-1,5-dien-1-yl)sulfanylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-methyl-5-(4-methylcyclohexa-1,5-dien-1-yl)sulfanylcyclohexa-1,3-diene
PubChem CID121296819
Molecular FormulaC14H18S
Molecular Weight218.37 g/mol
Exact Mass218.11
IUPAC Name2-methyl-5-(4-methylcyclohexa-1,5-dien-1-yl)sulfanylcyclohexa-1,3-diene
SMILESCC1=CCC(SC2=CCC(C)C=C2)C=C1
InChIInChI=1S/C14H18S/c1-11-3-7-13(8-4-11)15-14-9-5-12(2)6-10-14/h3-5,7,9-10,12-13H,6,8H2,1-2H3
InChIKeyNMIVMOGJQYCZOD-UHFFFAOYSA-N
XLogP4.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.37
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-methyl-5-(4-methylcyclohexa-1,5-dien-1-yl)sulfanylcyclohexa-1,3-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(4-methylcyclohexa-1,5-dien-1-yl)sulfanylcyclohexa-1,3-diene?
The IUPAC name of 2-methyl-5-(4-methylcyclohexa-1,5-dien-1-yl)sulfanylcyclohexa-1,3-diene (CID 121296819) is 2-methyl-5-(4-methylcyclohexa-1,5-dien-1-yl)sulfanylcyclohexa-1,3-diene.
What is the SMILES notation for 2-methyl-5-(4-methylcyclohexa-1,5-dien-1-yl)sulfanylcyclohexa-1,3-diene?
The canonical SMILES for 2-methyl-5-(4-methylcyclohexa-1,5-dien-1-yl)sulfanylcyclohexa-1,3-diene is CC1=CCC(SC2=CCC(C)C=C2)C=C1.
What is the InChIKey of 2-methyl-5-(4-methylcyclohexa-1,5-dien-1-yl)sulfanylcyclohexa-1,3-diene?
The InChIKey is NMIVMOGJQYCZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18S/c1-11-3-7-13(8-4-11)15-14-9-5-12(2)6-10-14/h3-5,7,9-10,12-13H,6,8H2,1-2H3.
What are the key properties of 2-methyl-5-(4-methylcyclohexa-1,5-dien-1-yl)sulfanylcyclohexa-1,3-diene?
2-methyl-5-(4-methylcyclohexa-1,5-dien-1-yl)sulfanylcyclohexa-1,3-diene has a molecular weight of 218.37 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(4-methylcyclohexa-1,5-dien-1-yl)sulfanylcyclohexa-1,3-diene is sourced from PubChem (CID 121296819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).