4,5-dimethyl-3,6-dihydro-2H-thiopyran

C7H12S — CID 23530091

IUPAC4,5-dimethyl-3,6-dihydro-2H-thiopyran
SMILESCC1=C(C)CSCC1
InChIInChI=1S/C7H12S/c1-6-3-4-8-5-7(6)2/h3-5H2,1-2H3
InChIKeyRYCSVGVQBGGDEC-UHFFFAOYSA-N
MW128.24 g/mol
LogP2.46
Rot. Bonds

About 4,5-dimethyl-3,6-dihydro-2H-thiopyran

4,5-dimethyl-3,6-dihydro-2H-thiopyran (PubChem CID 23530091) has the molecular formula C7H12S and a molecular weight of 128.24 g/mol. Its IUPAC name is 4,5-dimethyl-3,6-dihydro-2H-thiopyran.

Molecular Properties

Compound Name4,5-dimethyl-3,6-dihydro-2H-thiopyran
PubChem CID23530091
Molecular FormulaC7H12S
Molecular Weight128.24 g/mol
Exact Mass128.07
IUPAC Name4,5-dimethyl-3,6-dihydro-2H-thiopyran
SMILESCC1=C(C)CSCC1
InChIInChI=1S/C7H12S/c1-6-3-4-8-5-7(6)2/h3-5H2,1-2H3
InChIKeyRYCSVGVQBGGDEC-UHFFFAOYSA-N
XLogP2.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.24
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-3,6-dihydro-2H-thiopyran?
The IUPAC name of 4,5-dimethyl-3,6-dihydro-2H-thiopyran (CID 23530091) is 4,5-dimethyl-3,6-dihydro-2H-thiopyran.
What is the SMILES notation for 4,5-dimethyl-3,6-dihydro-2H-thiopyran?
The canonical SMILES for 4,5-dimethyl-3,6-dihydro-2H-thiopyran is CC1=C(C)CSCC1.
What is the InChIKey of 4,5-dimethyl-3,6-dihydro-2H-thiopyran?
The InChIKey is RYCSVGVQBGGDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12S/c1-6-3-4-8-5-7(6)2/h3-5H2,1-2H3.
What are the key properties of 4,5-dimethyl-3,6-dihydro-2H-thiopyran?
4,5-dimethyl-3,6-dihydro-2H-thiopyran has a molecular weight of 128.24 g/mol, XLogP of 2.46, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-3,6-dihydro-2H-thiopyran is sourced from PubChem (CID 23530091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).