3-methylpyran-4-thione

C6H6OS — CID 59585190

IUPAC3-methylpyran-4-thione
SMILESCc1coccc1=S
InChIInChI=1S/C6H6OS/c1-5-4-7-3-2-6(5)8/h2-4H,1H3
InChIKeyVOOXXMPRZVUBHN-UHFFFAOYSA-N
MW126.18 g/mol
LogP2.32
Rot. Bonds

About 3-methylpyran-4-thione

3-methylpyran-4-thione (PubChem CID 59585190) has the molecular formula C6H6OS and a molecular weight of 126.18 g/mol. Its IUPAC name is 3-methylpyran-4-thione.

Molecular Properties

Compound Name3-methylpyran-4-thione
PubChem CID59585190
Molecular FormulaC6H6OS
Molecular Weight126.18 g/mol
Exact Mass126.01
IUPAC Name3-methylpyran-4-thione
SMILESCc1coccc1=S
InChIInChI=1S/C6H6OS/c1-5-4-7-3-2-6(5)8/h2-4H,1H3
InChIKeyVOOXXMPRZVUBHN-UHFFFAOYSA-N
XLogP2.32
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.18
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylpyran-4-thione?
The IUPAC name of 3-methylpyran-4-thione (CID 59585190) is 3-methylpyran-4-thione.
What is the SMILES notation for 3-methylpyran-4-thione?
The canonical SMILES for 3-methylpyran-4-thione is Cc1coccc1=S.
What is the InChIKey of 3-methylpyran-4-thione?
The InChIKey is VOOXXMPRZVUBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6OS/c1-5-4-7-3-2-6(5)8/h2-4H,1H3.
What are the key properties of 3-methylpyran-4-thione?
3-methylpyran-4-thione has a molecular weight of 126.18 g/mol, XLogP of 2.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpyran-4-thione is sourced from PubChem (CID 59585190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).