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

C14H18S — CID 59392094

IUPAC1-methyl-4-(4-methylcyclohexa-1,3-dien-1-yl)sulfanylcyclohexa-1,3-diene
SMILESCC1=CC=C(SC2=CC=C(C)CC2)CC1
InChIInChI=1S/C14H18S/c1-11-3-7-13(8-4-11)15-14-9-5-12(2)6-10-14/h3,5,7,9H,4,6,8,10H2,1-2H3
InChIKeyWQWIYANYCFTUHF-UHFFFAOYSA-N
MW218.37 g/mol
LogP4.97
Rot. Bonds2

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

1-methyl-4-(4-methylcyclohexa-1,3-dien-1-yl)sulfanylcyclohexa-1,3-diene (PubChem CID 59392094) has the molecular formula C14H18S and a molecular weight of 218.37 g/mol. Its IUPAC name is 1-methyl-4-(4-methylcyclohexa-1,3-dien-1-yl)sulfanylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-methyl-4-(4-methylcyclohexa-1,3-dien-1-yl)sulfanylcyclohexa-1,3-diene
PubChem CID59392094
Molecular FormulaC14H18S
Molecular Weight218.37 g/mol
Exact Mass218.11
IUPAC Name1-methyl-4-(4-methylcyclohexa-1,3-dien-1-yl)sulfanylcyclohexa-1,3-diene
SMILESCC1=CC=C(SC2=CC=C(C)CC2)CC1
InChIInChI=1S/C14H18S/c1-11-3-7-13(8-4-11)15-14-9-5-12(2)6-10-14/h3,5,7,9H,4,6,8,10H2,1-2H3
InChIKeyWQWIYANYCFTUHF-UHFFFAOYSA-N
XLogP4.97
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 ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(4-methylcyclohexa-1,3-dien-1-yl)sulfanylcyclohexa-1,3-diene?
The IUPAC name of 1-methyl-4-(4-methylcyclohexa-1,3-dien-1-yl)sulfanylcyclohexa-1,3-diene (CID 59392094) is 1-methyl-4-(4-methylcyclohexa-1,3-dien-1-yl)sulfanylcyclohexa-1,3-diene.
What is the SMILES notation for 1-methyl-4-(4-methylcyclohexa-1,3-dien-1-yl)sulfanylcyclohexa-1,3-diene?
The canonical SMILES for 1-methyl-4-(4-methylcyclohexa-1,3-dien-1-yl)sulfanylcyclohexa-1,3-diene is CC1=CC=C(SC2=CC=C(C)CC2)CC1.
What is the InChIKey of 1-methyl-4-(4-methylcyclohexa-1,3-dien-1-yl)sulfanylcyclohexa-1,3-diene?
The InChIKey is WQWIYANYCFTUHF-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/h3,5,7,9H,4,6,8,10H2,1-2H3.
What are the key properties of 1-methyl-4-(4-methylcyclohexa-1,3-dien-1-yl)sulfanylcyclohexa-1,3-diene?
1-methyl-4-(4-methylcyclohexa-1,3-dien-1-yl)sulfanylcyclohexa-1,3-diene has a molecular weight of 218.37 g/mol, XLogP of 4.97, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(4-methylcyclohexa-1,3-dien-1-yl)sulfanylcyclohexa-1,3-diene is sourced from PubChem (CID 59392094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).