2-methoxy-7-methylsulfanylcyclohepta-1,3,5-triene

C9H12OS — CID 123885227

IUPAC2-methoxy-7-methylsulfanylcyclohepta-1,3,5-triene
SMILESCOC1=CC(SC)C=CC=C1
InChIInChI=1S/C9H12OS/c1-10-8-5-3-4-6-9(7-8)11-2/h3-7,9H,1-2H3
InChIKeyKMRGHMVVCCGUHL-UHFFFAOYSA-N
MW168.26 g/mol
LogP2.37
Rot. Bonds2

About 2-methoxy-7-methylsulfanylcyclohepta-1,3,5-triene

2-methoxy-7-methylsulfanylcyclohepta-1,3,5-triene (PubChem CID 123885227) has the molecular formula C9H12OS and a molecular weight of 168.26 g/mol. Its IUPAC name is 2-methoxy-7-methylsulfanylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name2-methoxy-7-methylsulfanylcyclohepta-1,3,5-triene
PubChem CID123885227
Molecular FormulaC9H12OS
Molecular Weight168.26 g/mol
Exact Mass168.06
IUPAC Name2-methoxy-7-methylsulfanylcyclohepta-1,3,5-triene
SMILESCOC1=CC(SC)C=CC=C1
InChIInChI=1S/C9H12OS/c1-10-8-5-3-4-6-9(7-8)11-2/h3-7,9H,1-2H3
InChIKeyKMRGHMVVCCGUHL-UHFFFAOYSA-N
XLogP2.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-7-methylsulfanylcyclohepta-1,3,5-triene?
The IUPAC name of 2-methoxy-7-methylsulfanylcyclohepta-1,3,5-triene (CID 123885227) is 2-methoxy-7-methylsulfanylcyclohepta-1,3,5-triene.
What is the SMILES notation for 2-methoxy-7-methylsulfanylcyclohepta-1,3,5-triene?
The canonical SMILES for 2-methoxy-7-methylsulfanylcyclohepta-1,3,5-triene is COC1=CC(SC)C=CC=C1.
What is the InChIKey of 2-methoxy-7-methylsulfanylcyclohepta-1,3,5-triene?
The InChIKey is KMRGHMVVCCGUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12OS/c1-10-8-5-3-4-6-9(7-8)11-2/h3-7,9H,1-2H3.
What are the key properties of 2-methoxy-7-methylsulfanylcyclohepta-1,3,5-triene?
2-methoxy-7-methylsulfanylcyclohepta-1,3,5-triene has a molecular weight of 168.26 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-7-methylsulfanylcyclohepta-1,3,5-triene is sourced from PubChem (CID 123885227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).