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

C8H12S — CID 22002160

IUPAC1-methyl-3-methylsulfanylcyclohexa-1,3-diene
SMILESCSC1=CCCC(C)=C1
InChIInChI=1S/C8H12S/c1-7-4-3-5-8(6-7)9-2/h5-6H,3-4H2,1-2H3
InChIKeyZRRWAZJOFYUMLW-UHFFFAOYSA-N
MW140.25 g/mol
LogP2.97
Rot. Bonds1

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

1-methyl-3-methylsulfanylcyclohexa-1,3-diene (PubChem CID 22002160) has the molecular formula C8H12S and a molecular weight of 140.25 g/mol. Its IUPAC name is 1-methyl-3-methylsulfanylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-methyl-3-methylsulfanylcyclohexa-1,3-diene
PubChem CID22002160
Molecular FormulaC8H12S
Molecular Weight140.25 g/mol
Exact Mass140.07
IUPAC Name1-methyl-3-methylsulfanylcyclohexa-1,3-diene
SMILESCSC1=CCCC(C)=C1
InChIInChI=1S/C8H12S/c1-7-4-3-5-8(6-7)9-2/h5-6H,3-4H2,1-2H3
InChIKeyZRRWAZJOFYUMLW-UHFFFAOYSA-N
XLogP2.97
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 ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-methylsulfanylcyclohexa-1,3-diene?
The IUPAC name of 1-methyl-3-methylsulfanylcyclohexa-1,3-diene (CID 22002160) is 1-methyl-3-methylsulfanylcyclohexa-1,3-diene.
What is the SMILES notation for 1-methyl-3-methylsulfanylcyclohexa-1,3-diene?
The canonical SMILES for 1-methyl-3-methylsulfanylcyclohexa-1,3-diene is CSC1=CCCC(C)=C1.
What is the InChIKey of 1-methyl-3-methylsulfanylcyclohexa-1,3-diene?
The InChIKey is ZRRWAZJOFYUMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12S/c1-7-4-3-5-8(6-7)9-2/h5-6H,3-4H2,1-2H3.
What are the key properties of 1-methyl-3-methylsulfanylcyclohexa-1,3-diene?
1-methyl-3-methylsulfanylcyclohexa-1,3-diene has a molecular weight of 140.25 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-methylsulfanylcyclohexa-1,3-diene is sourced from PubChem (CID 22002160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).