2-methoxy-5-(methylsulfanylmethyl)cyclohexa-1,3-diene

C9H14OS — CID 166777671

IUPAC2-methoxy-5-(methylsulfanylmethyl)cyclohexa-1,3-diene
SMILESCOC1=CCC(CSC)C=C1
InChIInChI=1S/C9H14OS/c1-10-9-5-3-8(4-6-9)7-11-2/h3,5-6,8H,4,7H2,1-2H3
InChIKeyYKLZTTVMPJDTHX-UHFFFAOYSA-N
MW170.28 g/mol
LogP2.46
Rot. Bonds3

About 2-methoxy-5-(methylsulfanylmethyl)cyclohexa-1,3-diene

2-methoxy-5-(methylsulfanylmethyl)cyclohexa-1,3-diene (PubChem CID 166777671) has the molecular formula C9H14OS and a molecular weight of 170.28 g/mol. Its IUPAC name is 2-methoxy-5-(methylsulfanylmethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-methoxy-5-(methylsulfanylmethyl)cyclohexa-1,3-diene
PubChem CID166777671
Molecular FormulaC9H14OS
Molecular Weight170.28 g/mol
Exact Mass170.08
IUPAC Name2-methoxy-5-(methylsulfanylmethyl)cyclohexa-1,3-diene
SMILESCOC1=CCC(CSC)C=C1
InChIInChI=1S/C9H14OS/c1-10-9-5-3-8(4-6-9)7-11-2/h3,5-6,8H,4,7H2,1-2H3
InChIKeyYKLZTTVMPJDTHX-UHFFFAOYSA-N
XLogP2.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-(methylsulfanylmethyl)cyclohexa-1,3-diene?
The IUPAC name of 2-methoxy-5-(methylsulfanylmethyl)cyclohexa-1,3-diene (CID 166777671) is 2-methoxy-5-(methylsulfanylmethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 2-methoxy-5-(methylsulfanylmethyl)cyclohexa-1,3-diene?
The canonical SMILES for 2-methoxy-5-(methylsulfanylmethyl)cyclohexa-1,3-diene is COC1=CCC(CSC)C=C1.
What is the InChIKey of 2-methoxy-5-(methylsulfanylmethyl)cyclohexa-1,3-diene?
The InChIKey is YKLZTTVMPJDTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14OS/c1-10-9-5-3-8(4-6-9)7-11-2/h3,5-6,8H,4,7H2,1-2H3.
What are the key properties of 2-methoxy-5-(methylsulfanylmethyl)cyclohexa-1,3-diene?
2-methoxy-5-(methylsulfanylmethyl)cyclohexa-1,3-diene has a molecular weight of 170.28 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(methylsulfanylmethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 166777671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).