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

C14H18S — CID 139486745

IUPAC5-methyl-5-(1-methylcyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,3-diene
SMILESCC1(SC2(C)C=CC=CC2)C=CC=CC1
InChIInChI=1S/C14H18S/c1-13(9-5-3-6-10-13)15-14(2)11-7-4-8-12-14/h3-9,11H,10,12H2,1-2H3
InChIKeyJPCDOWKAXJCSGX-UHFFFAOYSA-N
MW218.37 g/mol
LogP4.27
Rot. Bonds2

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

5-methyl-5-(1-methylcyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,3-diene (PubChem CID 139486745) has the molecular formula C14H18S and a molecular weight of 218.37 g/mol. Its IUPAC name is 5-methyl-5-(1-methylcyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-methyl-5-(1-methylcyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,3-diene
PubChem CID139486745
Molecular FormulaC14H18S
Molecular Weight218.37 g/mol
Exact Mass218.11
IUPAC Name5-methyl-5-(1-methylcyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,3-diene
SMILESCC1(SC2(C)C=CC=CC2)C=CC=CC1
InChIInChI=1S/C14H18S/c1-13(9-5-3-6-10-13)15-14(2)11-7-4-8-12-14/h3-9,11H,10,12H2,1-2H3
InChIKeyJPCDOWKAXJCSGX-UHFFFAOYSA-N
XLogP4.27
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 ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-5-(1-methylcyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,3-diene?
The IUPAC name of 5-methyl-5-(1-methylcyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,3-diene (CID 139486745) is 5-methyl-5-(1-methylcyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,3-diene.
What is the SMILES notation for 5-methyl-5-(1-methylcyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,3-diene?
The canonical SMILES for 5-methyl-5-(1-methylcyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,3-diene is CC1(SC2(C)C=CC=CC2)C=CC=CC1.
What is the InChIKey of 5-methyl-5-(1-methylcyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,3-diene?
The InChIKey is JPCDOWKAXJCSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18S/c1-13(9-5-3-6-10-13)15-14(2)11-7-4-8-12-14/h3-9,11H,10,12H2,1-2H3.
What are the key properties of 5-methyl-5-(1-methylcyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,3-diene?
5-methyl-5-(1-methylcyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,3-diene has a molecular weight of 218.37 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-(1-methylcyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,3-diene is sourced from PubChem (CID 139486745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).