4-dodecyl-5-methyl-3,6-dihydro-2H-thiopyran

C18H34S — CID 71089035

IUPAC4-dodecyl-5-methyl-3,6-dihydro-2H-thiopyran
SMILESCCCCCCCCCCCCC1=C(C)CSCC1
InChIInChI=1S/C18H34S/c1-3-4-5-6-7-8-9-10-11-12-13-18-14-15-19-16-17(18)2/h3-16H2,1-2H3
InChIKeyAPEJFYMASYBGFK-UHFFFAOYSA-N
MW282.54 g/mol
LogP6.75
Rot. Bonds11

About 4-dodecyl-5-methyl-3,6-dihydro-2H-thiopyran

4-dodecyl-5-methyl-3,6-dihydro-2H-thiopyran (PubChem CID 71089035) has the molecular formula C18H34S and a molecular weight of 282.54 g/mol. Its IUPAC name is 4-dodecyl-5-methyl-3,6-dihydro-2H-thiopyran.

Molecular Properties

Compound Name4-dodecyl-5-methyl-3,6-dihydro-2H-thiopyran
PubChem CID71089035
Molecular FormulaC18H34S
Molecular Weight282.54 g/mol
Exact Mass282.24
IUPAC Name4-dodecyl-5-methyl-3,6-dihydro-2H-thiopyran
SMILESCCCCCCCCCCCCC1=C(C)CSCC1
InChIInChI=1S/C18H34S/c1-3-4-5-6-7-8-9-10-11-12-13-18-14-15-19-16-17(18)2/h3-16H2,1-2H3
InChIKeyAPEJFYMASYBGFK-UHFFFAOYSA-N
XLogP6.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.54
LogP ≤ 56.75
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 4-dodecyl-5-methyl-3,6-dihydro-2H-thiopyran?
The IUPAC name of 4-dodecyl-5-methyl-3,6-dihydro-2H-thiopyran (CID 71089035) is 4-dodecyl-5-methyl-3,6-dihydro-2H-thiopyran.
What is the SMILES notation for 4-dodecyl-5-methyl-3,6-dihydro-2H-thiopyran?
The canonical SMILES for 4-dodecyl-5-methyl-3,6-dihydro-2H-thiopyran is CCCCCCCCCCCCC1=C(C)CSCC1.
What is the InChIKey of 4-dodecyl-5-methyl-3,6-dihydro-2H-thiopyran?
The InChIKey is APEJFYMASYBGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34S/c1-3-4-5-6-7-8-9-10-11-12-13-18-14-15-19-16-17(18)2/h3-16H2,1-2H3.
What are the key properties of 4-dodecyl-5-methyl-3,6-dihydro-2H-thiopyran?
4-dodecyl-5-methyl-3,6-dihydro-2H-thiopyran has a molecular weight of 282.54 g/mol, XLogP of 6.75, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecyl-5-methyl-3,6-dihydro-2H-thiopyran is sourced from PubChem (CID 71089035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).