(5-methyl-3,6-dihydro-2H-thiopyran-2-yl)methyl acetate

C9H14O2S — CID 162417085

IUPAC(5-methyl-3,6-dihydro-2H-thiopyran-2-yl)methyl acetate
SMILESCC(=O)OCC1CC=C(C)CS1
InChIInChI=1S/C9H14O2S/c1-7-3-4-9(12-6-7)5-11-8(2)10/h3,9H,4-6H2,1-2H3
InChIKeyFOHQIVLRGDKWEP-UHFFFAOYSA-N
MW186.28 g/mol
LogP2.00
Rot. Bonds2

About (5-methyl-3,6-dihydro-2H-thiopyran-2-yl)methyl acetate

(5-methyl-3,6-dihydro-2H-thiopyran-2-yl)methyl acetate (PubChem CID 162417085) has the molecular formula C9H14O2S and a molecular weight of 186.28 g/mol. Its IUPAC name is (5-methyl-3,6-dihydro-2H-thiopyran-2-yl)methyl acetate.

Molecular Properties

Compound Name(5-methyl-3,6-dihydro-2H-thiopyran-2-yl)methyl acetate
PubChem CID162417085
Molecular FormulaC9H14O2S
Molecular Weight186.28 g/mol
Exact Mass186.07
IUPAC Name(5-methyl-3,6-dihydro-2H-thiopyran-2-yl)methyl acetate
SMILESCC(=O)OCC1CC=C(C)CS1
InChIInChI=1S/C9H14O2S/c1-7-3-4-9(12-6-7)5-11-8(2)10/h3,9H,4-6H2,1-2H3
InChIKeyFOHQIVLRGDKWEP-UHFFFAOYSA-N
XLogP2.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-3,6-dihydro-2H-thiopyran-2-yl)methyl acetate?
The IUPAC name of (5-methyl-3,6-dihydro-2H-thiopyran-2-yl)methyl acetate (CID 162417085) is (5-methyl-3,6-dihydro-2H-thiopyran-2-yl)methyl acetate.
What is the SMILES notation for (5-methyl-3,6-dihydro-2H-thiopyran-2-yl)methyl acetate?
The canonical SMILES for (5-methyl-3,6-dihydro-2H-thiopyran-2-yl)methyl acetate is CC(=O)OCC1CC=C(C)CS1.
What is the InChIKey of (5-methyl-3,6-dihydro-2H-thiopyran-2-yl)methyl acetate?
The InChIKey is FOHQIVLRGDKWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2S/c1-7-3-4-9(12-6-7)5-11-8(2)10/h3,9H,4-6H2,1-2H3.
What are the key properties of (5-methyl-3,6-dihydro-2H-thiopyran-2-yl)methyl acetate?
(5-methyl-3,6-dihydro-2H-thiopyran-2-yl)methyl acetate has a molecular weight of 186.28 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-3,6-dihydro-2H-thiopyran-2-yl)methyl acetate is sourced from PubChem (CID 162417085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).