5-methyl-5-methylsulfanylcyclohexa-1,3-diene

C8H12S — CID 89388002

IUPAC5-methyl-5-methylsulfanylcyclohexa-1,3-diene
SMILESCSC1(C)C=CC=CC1
InChIInChI=1S/C8H12S/c1-8(9-2)6-4-3-5-7-8/h3-6H,7H2,1-2H3
InChIKeyFZTQOBPHJJIRMJ-UHFFFAOYSA-N
MW140.25 g/mol
LogP2.62
Rot. Bonds1

About 5-methyl-5-methylsulfanylcyclohexa-1,3-diene

5-methyl-5-methylsulfanylcyclohexa-1,3-diene (PubChem CID 89388002) has the molecular formula C8H12S and a molecular weight of 140.25 g/mol. Its IUPAC name is 5-methyl-5-methylsulfanylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-methyl-5-methylsulfanylcyclohexa-1,3-diene
PubChem CID89388002
Molecular FormulaC8H12S
Molecular Weight140.25 g/mol
Exact Mass140.07
IUPAC Name5-methyl-5-methylsulfanylcyclohexa-1,3-diene
SMILESCSC1(C)C=CC=CC1
InChIInChI=1S/C8H12S/c1-8(9-2)6-4-3-5-7-8/h3-6H,7H2,1-2H3
InChIKeyFZTQOBPHJJIRMJ-UHFFFAOYSA-N
XLogP2.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.25
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-5-methylsulfanylcyclohexa-1,3-diene?
The IUPAC name of 5-methyl-5-methylsulfanylcyclohexa-1,3-diene (CID 89388002) is 5-methyl-5-methylsulfanylcyclohexa-1,3-diene.
What is the SMILES notation for 5-methyl-5-methylsulfanylcyclohexa-1,3-diene?
The canonical SMILES for 5-methyl-5-methylsulfanylcyclohexa-1,3-diene is CSC1(C)C=CC=CC1.
What is the InChIKey of 5-methyl-5-methylsulfanylcyclohexa-1,3-diene?
The InChIKey is FZTQOBPHJJIRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12S/c1-8(9-2)6-4-3-5-7-8/h3-6H,7H2,1-2H3.
What are the key properties of 5-methyl-5-methylsulfanylcyclohexa-1,3-diene?
5-methyl-5-methylsulfanylcyclohexa-1,3-diene has a molecular weight of 140.25 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-methylsulfanylcyclohexa-1,3-diene is sourced from PubChem (CID 89388002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).