3-methoxy-1-methylthiopyran

C7H10OS — CID 87160331

IUPAC3-methoxy-1-methylthiopyran
SMILESCOC1=CC=CS(C)=C1
InChIInChI=1S/C7H10OS/c1-8-7-4-3-5-9(2)6-7/h3-6H,1-2H3
InChIKeyIIEXSAVRUWEOCT-UHFFFAOYSA-N
MW142.22 g/mol
LogP1.74
Rot. Bonds1

About 3-methoxy-1-methylthiopyran

3-methoxy-1-methylthiopyran (PubChem CID 87160331) has the molecular formula C7H10OS and a molecular weight of 142.22 g/mol. Its IUPAC name is 3-methoxy-1-methylthiopyran.

Molecular Properties

Compound Name3-methoxy-1-methylthiopyran
PubChem CID87160331
Molecular FormulaC7H10OS
Molecular Weight142.22 g/mol
Exact Mass142.05
IUPAC Name3-methoxy-1-methylthiopyran
SMILESCOC1=CC=CS(C)=C1
InChIInChI=1S/C7H10OS/c1-8-7-4-3-5-9(2)6-7/h3-6H,1-2H3
InChIKeyIIEXSAVRUWEOCT-UHFFFAOYSA-N
XLogP1.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.22
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-methylthiopyran?
The IUPAC name of 3-methoxy-1-methylthiopyran (CID 87160331) is 3-methoxy-1-methylthiopyran.
What is the SMILES notation for 3-methoxy-1-methylthiopyran?
The canonical SMILES for 3-methoxy-1-methylthiopyran is COC1=CC=CS(C)=C1.
What is the InChIKey of 3-methoxy-1-methylthiopyran?
The InChIKey is IIEXSAVRUWEOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10OS/c1-8-7-4-3-5-9(2)6-7/h3-6H,1-2H3.
What are the key properties of 3-methoxy-1-methylthiopyran?
3-methoxy-1-methylthiopyran has a molecular weight of 142.22 g/mol, XLogP of 1.74, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-methylthiopyran is sourced from PubChem (CID 87160331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).