methyl 2-methyl-6-(2H-thiopyran-4-yl)hexanoate

C13H20O2S — CID 22142352

IUPACmethyl 2-methyl-6-(2H-thiopyran-4-yl)hexanoate
SMILESCOC(=O)C(C)CCCCC1=CCSC=C1
InChIInChI=1S/C13H20O2S/c1-11(13(14)15-2)5-3-4-6-12-7-9-16-10-8-12/h7-9,11H,3-6,10H2,1-2H3
InChIKeyLXIUSVNGXOQLKF-UHFFFAOYSA-N
MW240.37 g/mol
LogP3.54
Rot. Bonds6

About methyl 2-methyl-6-(2H-thiopyran-4-yl)hexanoate

methyl 2-methyl-6-(2H-thiopyran-4-yl)hexanoate (PubChem CID 22142352) has the molecular formula C13H20O2S and a molecular weight of 240.37 g/mol. Its IUPAC name is methyl 2-methyl-6-(2H-thiopyran-4-yl)hexanoate.

Molecular Properties

Compound Namemethyl 2-methyl-6-(2H-thiopyran-4-yl)hexanoate
PubChem CID22142352
Molecular FormulaC13H20O2S
Molecular Weight240.37 g/mol
Exact Mass240.12
IUPAC Namemethyl 2-methyl-6-(2H-thiopyran-4-yl)hexanoate
SMILESCOC(=O)C(C)CCCCC1=CCSC=C1
InChIInChI=1S/C13H20O2S/c1-11(13(14)15-2)5-3-4-6-12-7-9-16-10-8-12/h7-9,11H,3-6,10H2,1-2H3
InChIKeyLXIUSVNGXOQLKF-UHFFFAOYSA-N
XLogP3.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-6-(2H-thiopyran-4-yl)hexanoate?
The IUPAC name of methyl 2-methyl-6-(2H-thiopyran-4-yl)hexanoate (CID 22142352) is methyl 2-methyl-6-(2H-thiopyran-4-yl)hexanoate.
What is the SMILES notation for methyl 2-methyl-6-(2H-thiopyran-4-yl)hexanoate?
The canonical SMILES for methyl 2-methyl-6-(2H-thiopyran-4-yl)hexanoate is COC(=O)C(C)CCCCC1=CCSC=C1.
What is the InChIKey of methyl 2-methyl-6-(2H-thiopyran-4-yl)hexanoate?
The InChIKey is LXIUSVNGXOQLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2S/c1-11(13(14)15-2)5-3-4-6-12-7-9-16-10-8-12/h7-9,11H,3-6,10H2,1-2H3.
What are the key properties of methyl 2-methyl-6-(2H-thiopyran-4-yl)hexanoate?
methyl 2-methyl-6-(2H-thiopyran-4-yl)hexanoate has a molecular weight of 240.37 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-6-(2H-thiopyran-4-yl)hexanoate is sourced from PubChem (CID 22142352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).