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

C8H12OS — CID 19365556

IUPAC2-methoxy-1-methylsulfanylcyclohexa-1,3-diene
SMILESCOC1=C(SC)CCC=C1
InChIInChI=1S/C8H12OS/c1-9-7-5-3-4-6-8(7)10-2/h3,5H,4,6H2,1-2H3
InChIKeyYVJCQLJCEUOAKP-UHFFFAOYSA-N
MW156.25 g/mol
LogP2.56
Rot. Bonds2

About 2-methoxy-1-methylsulfanylcyclohexa-1,3-diene

2-methoxy-1-methylsulfanylcyclohexa-1,3-diene (PubChem CID 19365556) has the molecular formula C8H12OS and a molecular weight of 156.25 g/mol. Its IUPAC name is 2-methoxy-1-methylsulfanylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-methoxy-1-methylsulfanylcyclohexa-1,3-diene
PubChem CID19365556
Molecular FormulaC8H12OS
Molecular Weight156.25 g/mol
Exact Mass156.06
IUPAC Name2-methoxy-1-methylsulfanylcyclohexa-1,3-diene
SMILESCOC1=C(SC)CCC=C1
InChIInChI=1S/C8H12OS/c1-9-7-5-3-4-6-8(7)10-2/h3,5H,4,6H2,1-2H3
InChIKeyYVJCQLJCEUOAKP-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 2-methoxy-1-methylsulfanylcyclohexa-1,3-diene?
The IUPAC name of 2-methoxy-1-methylsulfanylcyclohexa-1,3-diene (CID 19365556) is 2-methoxy-1-methylsulfanylcyclohexa-1,3-diene.
What is the SMILES notation for 2-methoxy-1-methylsulfanylcyclohexa-1,3-diene?
The canonical SMILES for 2-methoxy-1-methylsulfanylcyclohexa-1,3-diene is COC1=C(SC)CCC=C1.
What is the InChIKey of 2-methoxy-1-methylsulfanylcyclohexa-1,3-diene?
The InChIKey is YVJCQLJCEUOAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12OS/c1-9-7-5-3-4-6-8(7)10-2/h3,5H,4,6H2,1-2H3.
What are the key properties of 2-methoxy-1-methylsulfanylcyclohexa-1,3-diene?
2-methoxy-1-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 2-methoxy-1-methylsulfanylcyclohexa-1,3-diene is sourced from PubChem (CID 19365556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).