1-methoxy-3-(methylsulfanylmethyl)benzene

C9H12OS — CID 66920813

IUPAC1-methoxy-3-(methylsulfanylmethyl)benzene
SMILESCOc1cccc(CSC)c1
InChIInChI=1S/C9H12OS/c1-10-9-5-3-4-8(6-9)7-11-2/h3-6H,7H2,1-2H3
InChIKeyJXDLCWWJEZQZIW-UHFFFAOYSA-N
MW168.26 g/mol
LogP2.56
Rot. Bonds3

About 1-methoxy-3-(methylsulfanylmethyl)benzene

1-methoxy-3-(methylsulfanylmethyl)benzene (PubChem CID 66920813) has the molecular formula C9H12OS and a molecular weight of 168.26 g/mol. Its IUPAC name is 1-methoxy-3-(methylsulfanylmethyl)benzene.

Molecular Properties

Compound Name1-methoxy-3-(methylsulfanylmethyl)benzene
PubChem CID66920813
Molecular FormulaC9H12OS
Molecular Weight168.26 g/mol
Exact Mass168.06
IUPAC Name1-methoxy-3-(methylsulfanylmethyl)benzene
SMILESCOc1cccc(CSC)c1
InChIInChI=1S/C9H12OS/c1-10-9-5-3-4-8(6-9)7-11-2/h3-6H,7H2,1-2H3
InChIKeyJXDLCWWJEZQZIW-UHFFFAOYSA-N
XLogP2.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
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-(methylsulfanylmethyl)benzene?
The IUPAC name of 1-methoxy-3-(methylsulfanylmethyl)benzene (CID 66920813) is 1-methoxy-3-(methylsulfanylmethyl)benzene.
What is the SMILES notation for 1-methoxy-3-(methylsulfanylmethyl)benzene?
The canonical SMILES for 1-methoxy-3-(methylsulfanylmethyl)benzene is COc1cccc(CSC)c1.
What is the InChIKey of 1-methoxy-3-(methylsulfanylmethyl)benzene?
The InChIKey is JXDLCWWJEZQZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12OS/c1-10-9-5-3-4-8(6-9)7-11-2/h3-6H,7H2,1-2H3.
What are the key properties of 1-methoxy-3-(methylsulfanylmethyl)benzene?
1-methoxy-3-(methylsulfanylmethyl)benzene has a molecular weight of 168.26 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-(methylsulfanylmethyl)benzene is sourced from PubChem (CID 66920813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).