ethyl 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylate

C10H16O2S — CID 13122693

IUPACethyl 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylate
SMILESCCOC(=O)C1CC(C)=C(C)CS1
InChIInChI=1S/C10H16O2S/c1-4-12-10(11)9-5-7(2)8(3)6-13-9/h9H,4-6H2,1-3H3
InChIKeyAPALPBVSQSTFIN-UHFFFAOYSA-N
MW200.30 g/mol
LogP2.39
Rot. Bonds2

About ethyl 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylate

ethyl 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylate (PubChem CID 13122693) has the molecular formula C10H16O2S and a molecular weight of 200.30 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylate
PubChem CID13122693
Molecular FormulaC10H16O2S
Molecular Weight200.30 g/mol
Exact Mass200.09
IUPAC Nameethyl 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylate
SMILESCCOC(=O)C1CC(C)=C(C)CS1
InChIInChI=1S/C10H16O2S/c1-4-12-10(11)9-5-7(2)8(3)6-13-9/h9H,4-6H2,1-3H3
InChIKeyAPALPBVSQSTFIN-UHFFFAOYSA-N
XLogP2.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.30
LogP ≤ 52.39
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 ethyl 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylate (CID 13122693) is ethyl 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylate is CCOC(=O)C1CC(C)=C(C)CS1.
What is the InChIKey of ethyl 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylate?
The InChIKey is APALPBVSQSTFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2S/c1-4-12-10(11)9-5-7(2)8(3)6-13-9/h9H,4-6H2,1-3H3.
What are the key properties of ethyl 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylate?
ethyl 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylate has a molecular weight of 200.30 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylate is sourced from PubChem (CID 13122693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).