1-methylthiopyran

C6H8S — CID 57091962

IUPAC1-methylthiopyran
SMILESCS1=CC=CC=C1
InChIInChI=1S/C6H8S/c1-7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyVEZYHRFBYKTZHH-UHFFFAOYSA-N
MW112.20 g/mol
LogP1.77
Rot. Bonds

About 1-methylthiopyran

1-methylthiopyran (PubChem CID 57091962) has the molecular formula C6H8S and a molecular weight of 112.20 g/mol. Its IUPAC name is 1-methylthiopyran.

Molecular Properties

Compound Name1-methylthiopyran
PubChem CID57091962
Molecular FormulaC6H8S
Molecular Weight112.20 g/mol
Exact Mass112.03
IUPAC Name1-methylthiopyran
SMILESCS1=CC=CC=C1
InChIInChI=1S/C6H8S/c1-7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyVEZYHRFBYKTZHH-UHFFFAOYSA-N
XLogP1.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.20
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1-methylthiopyran?
The IUPAC name of 1-methylthiopyran (CID 57091962) is 1-methylthiopyran.
What is the SMILES notation for 1-methylthiopyran?
The canonical SMILES for 1-methylthiopyran is CS1=CC=CC=C1.
What is the InChIKey of 1-methylthiopyran?
The InChIKey is VEZYHRFBYKTZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8S/c1-7-5-3-2-4-6-7/h2-6H,1H3.
What are the key properties of 1-methylthiopyran?
1-methylthiopyran has a molecular weight of 112.20 g/mol, XLogP of 1.77, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylthiopyran is sourced from PubChem (CID 57091962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).