1,1,4-trimethyl-3,6-dihydro-2H-thiopyran

C8H16S — CID 21021848

IUPAC1,1,4-trimethyl-3,6-dihydro-2H-thiopyran
SMILESCC1=CCS(C)(C)CC1
InChIInChI=1S/C8H16S/c1-8-4-6-9(2,3)7-5-8/h4H,5-7H2,1-3H3
InChIKeyHFBYRFSBUSZAGC-UHFFFAOYSA-N
MW144.28 g/mol
LogP2.40
Rot. Bonds

About 1,1,4-trimethyl-3,6-dihydro-2H-thiopyran

1,1,4-trimethyl-3,6-dihydro-2H-thiopyran (PubChem CID 21021848) has the molecular formula C8H16S and a molecular weight of 144.28 g/mol. Its IUPAC name is 1,1,4-trimethyl-3,6-dihydro-2H-thiopyran.

Molecular Properties

Compound Name1,1,4-trimethyl-3,6-dihydro-2H-thiopyran
PubChem CID21021848
Molecular FormulaC8H16S
Molecular Weight144.28 g/mol
Exact Mass144.10
IUPAC Name1,1,4-trimethyl-3,6-dihydro-2H-thiopyran
SMILESCC1=CCS(C)(C)CC1
InChIInChI=1S/C8H16S/c1-8-4-6-9(2,3)7-5-8/h4H,5-7H2,1-3H3
InChIKeyHFBYRFSBUSZAGC-UHFFFAOYSA-N
XLogP2.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.28
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,1,4-trimethyl-3,6-dihydro-2H-thiopyran with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,4-trimethyl-3,6-dihydro-2H-thiopyran?
The IUPAC name of 1,1,4-trimethyl-3,6-dihydro-2H-thiopyran (CID 21021848) is 1,1,4-trimethyl-3,6-dihydro-2H-thiopyran.
What is the SMILES notation for 1,1,4-trimethyl-3,6-dihydro-2H-thiopyran?
The canonical SMILES for 1,1,4-trimethyl-3,6-dihydro-2H-thiopyran is CC1=CCS(C)(C)CC1.
What is the InChIKey of 1,1,4-trimethyl-3,6-dihydro-2H-thiopyran?
The InChIKey is HFBYRFSBUSZAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16S/c1-8-4-6-9(2,3)7-5-8/h4H,5-7H2,1-3H3.
What are the key properties of 1,1,4-trimethyl-3,6-dihydro-2H-thiopyran?
1,1,4-trimethyl-3,6-dihydro-2H-thiopyran has a molecular weight of 144.28 g/mol, XLogP of 2.40, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,4-trimethyl-3,6-dihydro-2H-thiopyran is sourced from PubChem (CID 21021848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).