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

C14H26S — CID 15130803

IUPAC2-heptyl-4,5-dimethyl-3,6-dihydro-2H-thiopyran
SMILESCCCCCCCC1CC(C)=C(C)CS1
InChIInChI=1S/C14H26S/c1-4-5-6-7-8-9-14-10-12(2)13(3)11-15-14/h14H,4-11H2,1-3H3
InChIKeyJPSHYFHOTRUYLW-UHFFFAOYSA-N
MW226.43 g/mol
LogP5.19
Rot. Bonds6

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

2-heptyl-4,5-dimethyl-3,6-dihydro-2H-thiopyran (PubChem CID 15130803) has the molecular formula C14H26S and a molecular weight of 226.43 g/mol. Its IUPAC name is 2-heptyl-4,5-dimethyl-3,6-dihydro-2H-thiopyran.

Molecular Properties

Compound Name2-heptyl-4,5-dimethyl-3,6-dihydro-2H-thiopyran
PubChem CID15130803
Molecular FormulaC14H26S
Molecular Weight226.43 g/mol
Exact Mass226.18
IUPAC Name2-heptyl-4,5-dimethyl-3,6-dihydro-2H-thiopyran
SMILESCCCCCCCC1CC(C)=C(C)CS1
InChIInChI=1S/C14H26S/c1-4-5-6-7-8-9-14-10-12(2)13(3)11-15-14/h14H,4-11H2,1-3H3
InChIKeyJPSHYFHOTRUYLW-UHFFFAOYSA-N
XLogP5.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500226.43
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-heptyl-4,5-dimethyl-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

Related Compounds

1-Methylsulfanylpropylidenecyclohexane
CID 12397148
5,6-dimethyl-3,4-dihydro-2H-thiopyran
CID 15709713
1-(1-Pentylsulfanylethenyl)cyclohexene
CID 46909681
3-Hexyl-2,5-dihydrothiophene
CID 57702302
3-Hexyl-4-methyl-2,5-dihydrothiophene
CID 57702306
1,3,4,6-Tetrafluoro-5-hexylsulfanyl-2-methylcyclohexene
CID 147651616
InChI=1/C8H14S/c1-7-5-3-4-6-8(7)9-2/h3-6H2,1-2H
CID 5325879
1,3,4,5,6,7-Hexahydro-2-benzothiophene
CID 12203756
3,4,6,6-Tetramethyl-2,5-dihydrothiopyran
CID 15697621
1-Octylsulfanylcyclohexene
CID 10537260
5-Octyl-6-tridecyl-2,3-dihydro-1,4-dithiine
CID 10927774
2,4,5-Trimethyl-3,6-dihydro-2H-thiopyran
CID 12792225

Frequently Asked Questions

What is the IUPAC name of 2-heptyl-4,5-dimethyl-3,6-dihydro-2H-thiopyran?
The IUPAC name of 2-heptyl-4,5-dimethyl-3,6-dihydro-2H-thiopyran (CID 15130803) is 2-heptyl-4,5-dimethyl-3,6-dihydro-2H-thiopyran.
What is the SMILES notation for 2-heptyl-4,5-dimethyl-3,6-dihydro-2H-thiopyran?
The canonical SMILES for 2-heptyl-4,5-dimethyl-3,6-dihydro-2H-thiopyran is CCCCCCCC1CC(C)=C(C)CS1.
What is the InChIKey of 2-heptyl-4,5-dimethyl-3,6-dihydro-2H-thiopyran?
The InChIKey is JPSHYFHOTRUYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26S/c1-4-5-6-7-8-9-14-10-12(2)13(3)11-15-14/h14H,4-11H2,1-3H3.
What are the key properties of 2-heptyl-4,5-dimethyl-3,6-dihydro-2H-thiopyran?
2-heptyl-4,5-dimethyl-3,6-dihydro-2H-thiopyran has a molecular weight of 226.43 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-4,5-dimethyl-3,6-dihydro-2H-thiopyran is sourced from PubChem (CID 15130803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).