ethyl 2-(3,4,6-trimethyl-2,5-dihydrothiopyran-6-yl)acetate

C12H20O2S — CID 24977815

IUPACethyl 2-(3,4,6-trimethyl-2,5-dihydrothiopyran-6-yl)acetate
SMILESCCOC(=O)CC1(C)CC(C)=C(C)CS1
InChIInChI=1S/C12H20O2S/c1-5-14-11(13)7-12(4)6-9(2)10(3)8-15-12/h5-8H2,1-4H3
InChIKeyLNFYCFDPAJYTLM-UHFFFAOYSA-N
MW228.36 g/mol
LogP3.17
Rot. Bonds3

About ethyl 2-(3,4,6-trimethyl-2,5-dihydrothiopyran-6-yl)acetate

ethyl 2-(3,4,6-trimethyl-2,5-dihydrothiopyran-6-yl)acetate (PubChem CID 24977815) has the molecular formula C12H20O2S and a molecular weight of 228.36 g/mol. Its IUPAC name is ethyl 2-(3,4,6-trimethyl-2,5-dihydrothiopyran-6-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3,4,6-trimethyl-2,5-dihydrothiopyran-6-yl)acetate
PubChem CID24977815
Molecular FormulaC12H20O2S
Molecular Weight228.36 g/mol
Exact Mass228.12
IUPAC Nameethyl 2-(3,4,6-trimethyl-2,5-dihydrothiopyran-6-yl)acetate
SMILESCCOC(=O)CC1(C)CC(C)=C(C)CS1
InChIInChI=1S/C12H20O2S/c1-5-14-11(13)7-12(4)6-9(2)10(3)8-15-12/h5-8H2,1-4H3
InChIKeyLNFYCFDPAJYTLM-UHFFFAOYSA-N
XLogP3.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

diethyl 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2,2-dicarboxylate
CID 12429712
Ethyl 6-acetyl-3,4-dimethyl-2,5-dihydrothiopyran-6-carboxylate
CID 21727681
Ethyl 3,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
CID 12604260
ethyl 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylate
CID 13122693
4-Methylpent-3-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 14002999
ethyl (6S)-3,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
CID 102048248
methyl (3S)-4,5-dimethyl-2-propan-2-yl-2,3-dihydrothiophene-3-carboxylate
CID 134932526
Ethyl 2,3,4-trimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
CID 134988955
ethyl 3-(4-methylpent-3-enyl)-3,6-dihydro-2H-thiopyran-2-carboxylate
CID 162417086
8,9-Dimethyl-2-oxa-6-thiaspiro[4.5]dec-8-en-1-one
CID 10608028
Ethyl 3,4-dimethyl-6-prop-1-en-2-yl-2,5-dihydrothiopyran-6-carboxylate
CID 11160808
Ethyl 3,4,6-trimethyl-2,5-dihydrothiopyran-6-carboxylate
CID 15082637

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,4,6-trimethyl-2,5-dihydrothiopyran-6-yl)acetate?
The IUPAC name of ethyl 2-(3,4,6-trimethyl-2,5-dihydrothiopyran-6-yl)acetate (CID 24977815) is ethyl 2-(3,4,6-trimethyl-2,5-dihydrothiopyran-6-yl)acetate.
What is the SMILES notation for ethyl 2-(3,4,6-trimethyl-2,5-dihydrothiopyran-6-yl)acetate?
The canonical SMILES for ethyl 2-(3,4,6-trimethyl-2,5-dihydrothiopyran-6-yl)acetate is CCOC(=O)CC1(C)CC(C)=C(C)CS1.
What is the InChIKey of ethyl 2-(3,4,6-trimethyl-2,5-dihydrothiopyran-6-yl)acetate?
The InChIKey is LNFYCFDPAJYTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2S/c1-5-14-11(13)7-12(4)6-9(2)10(3)8-15-12/h5-8H2,1-4H3.
What are the key properties of ethyl 2-(3,4,6-trimethyl-2,5-dihydrothiopyran-6-yl)acetate?
ethyl 2-(3,4,6-trimethyl-2,5-dihydrothiopyran-6-yl)acetate has a molecular weight of 228.36 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,4,6-trimethyl-2,5-dihydrothiopyran-6-yl)acetate is sourced from PubChem (CID 24977815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).