2-heptyl-3,6-dihydro-2H-thiopyran

C12H22S — CID 14175376

IUPAC2-heptyl-3,6-dihydro-2H-thiopyran
SMILESCCCCCCCC1CC=CCS1
InChIInChI=1S/C12H22S/c1-2-3-4-5-6-9-12-10-7-8-11-13-12/h7-8,12H,2-6,9-11H2,1H3
InChIKeyNHOUJKQGWOUQNW-UHFFFAOYSA-N
MW198.38 g/mol
LogP4.41
Rot. Bonds6

About 2-heptyl-3,6-dihydro-2H-thiopyran

2-heptyl-3,6-dihydro-2H-thiopyran (PubChem CID 14175376) has the molecular formula C12H22S and a molecular weight of 198.38 g/mol. Its IUPAC name is 2-heptyl-3,6-dihydro-2H-thiopyran.

Molecular Properties

Compound Name2-heptyl-3,6-dihydro-2H-thiopyran
PubChem CID14175376
Molecular FormulaC12H22S
Molecular Weight198.38 g/mol
Exact Mass198.14
IUPAC Name2-heptyl-3,6-dihydro-2H-thiopyran
SMILESCCCCCCCC1CC=CCS1
InChIInChI=1S/C12H22S/c1-2-3-4-5-6-9-12-10-7-8-11-13-12/h7-8,12H,2-6,9-11H2,1H3
InChIKeyNHOUJKQGWOUQNW-UHFFFAOYSA-N
XLogP4.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.38
LogP ≤ 54.41
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-heptyl-3,6-dihydro-2H-thiopyran?
The IUPAC name of 2-heptyl-3,6-dihydro-2H-thiopyran (CID 14175376) is 2-heptyl-3,6-dihydro-2H-thiopyran.
What is the SMILES notation for 2-heptyl-3,6-dihydro-2H-thiopyran?
The canonical SMILES for 2-heptyl-3,6-dihydro-2H-thiopyran is CCCCCCCC1CC=CCS1.
What is the InChIKey of 2-heptyl-3,6-dihydro-2H-thiopyran?
The InChIKey is NHOUJKQGWOUQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22S/c1-2-3-4-5-6-9-12-10-7-8-11-13-12/h7-8,12H,2-6,9-11H2,1H3.
What are the key properties of 2-heptyl-3,6-dihydro-2H-thiopyran?
2-heptyl-3,6-dihydro-2H-thiopyran has a molecular weight of 198.38 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-3,6-dihydro-2H-thiopyran is sourced from PubChem (CID 14175376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).