1-methoxy-3-methylsulfanylcyclohexa-1,3-diene

C8H12OS — CID 130240034

IUPAC1-methoxy-3-methylsulfanylcyclohexa-1,3-diene
SMILESCOC1=CC(SC)=CCC1
InChIInChI=1S/C8H12OS/c1-9-7-4-3-5-8(6-7)10-2/h5-6H,3-4H2,1-2H3
InChIKeyYLKCSRMFEUVXCV-UHFFFAOYSA-N
MW156.25 g/mol
LogP2.56
Rot. Bonds2

About 1-methoxy-3-methylsulfanylcyclohexa-1,3-diene

1-methoxy-3-methylsulfanylcyclohexa-1,3-diene (PubChem CID 130240034) has the molecular formula C8H12OS and a molecular weight of 156.25 g/mol. Its IUPAC name is 1-methoxy-3-methylsulfanylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-methoxy-3-methylsulfanylcyclohexa-1,3-diene
PubChem CID130240034
Molecular FormulaC8H12OS
Molecular Weight156.25 g/mol
Exact Mass156.06
IUPAC Name1-methoxy-3-methylsulfanylcyclohexa-1,3-diene
SMILESCOC1=CC(SC)=CCC1
InChIInChI=1S/C8H12OS/c1-9-7-4-3-5-8(6-7)10-2/h5-6H,3-4H2,1-2H3
InChIKeyYLKCSRMFEUVXCV-UHFFFAOYSA-N
XLogP2.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-methylsulfanylcyclohexa-1,3-diene?
The IUPAC name of 1-methoxy-3-methylsulfanylcyclohexa-1,3-diene (CID 130240034) is 1-methoxy-3-methylsulfanylcyclohexa-1,3-diene.
What is the SMILES notation for 1-methoxy-3-methylsulfanylcyclohexa-1,3-diene?
The canonical SMILES for 1-methoxy-3-methylsulfanylcyclohexa-1,3-diene is COC1=CC(SC)=CCC1.
What is the InChIKey of 1-methoxy-3-methylsulfanylcyclohexa-1,3-diene?
The InChIKey is YLKCSRMFEUVXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12OS/c1-9-7-4-3-5-8(6-7)10-2/h5-6H,3-4H2,1-2H3.
What are the key properties of 1-methoxy-3-methylsulfanylcyclohexa-1,3-diene?
1-methoxy-3-methylsulfanylcyclohexa-1,3-diene has a molecular weight of 156.25 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-methylsulfanylcyclohexa-1,3-diene is sourced from PubChem (CID 130240034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).