ethyl 3,6-dipentyl-3,6-dihydro-2H-thiopyran-2-carboxylate

C18H32O2S — CID 18988220

IUPACethyl 3,6-dipentyl-3,6-dihydro-2H-thiopyran-2-carboxylate
SMILESCCCCCC1C=CC(CCCCC)C(C(=O)OCC)S1
InChIInChI=1S/C18H32O2S/c1-4-7-9-11-15-13-14-16(12-10-8-5-2)21-17(15)18(19)20-6-3/h13-17H,4-12H2,1-3H3
InChIKeyZHKLEGPYVUGFMI-UHFFFAOYSA-N
MW312.52 g/mol
LogP5.37
Rot. Bonds10

About ethyl 3,6-dipentyl-3,6-dihydro-2H-thiopyran-2-carboxylate

ethyl 3,6-dipentyl-3,6-dihydro-2H-thiopyran-2-carboxylate (PubChem CID 18988220) has the molecular formula C18H32O2S and a molecular weight of 312.52 g/mol. Its IUPAC name is ethyl 3,6-dipentyl-3,6-dihydro-2H-thiopyran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,6-dipentyl-3,6-dihydro-2H-thiopyran-2-carboxylate
PubChem CID18988220
Molecular FormulaC18H32O2S
Molecular Weight312.52 g/mol
Exact Mass312.21
IUPAC Nameethyl 3,6-dipentyl-3,6-dihydro-2H-thiopyran-2-carboxylate
SMILESCCCCCC1C=CC(CCCCC)C(C(=O)OCC)S1
InChIInChI=1S/C18H32O2S/c1-4-7-9-11-15-13-14-16(12-10-8-5-2)21-17(15)18(19)20-6-3/h13-17H,4-12H2,1-3H3
InChIKeyZHKLEGPYVUGFMI-UHFFFAOYSA-N
XLogP5.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.52
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ethyl 3,6-dipentyl-3,6-dihydro-2H-thiopyran-2-carboxylate?
The IUPAC name of ethyl 3,6-dipentyl-3,6-dihydro-2H-thiopyran-2-carboxylate (CID 18988220) is ethyl 3,6-dipentyl-3,6-dihydro-2H-thiopyran-2-carboxylate.
What is the SMILES notation for ethyl 3,6-dipentyl-3,6-dihydro-2H-thiopyran-2-carboxylate?
The canonical SMILES for ethyl 3,6-dipentyl-3,6-dihydro-2H-thiopyran-2-carboxylate is CCCCCC1C=CC(CCCCC)C(C(=O)OCC)S1.
What is the InChIKey of ethyl 3,6-dipentyl-3,6-dihydro-2H-thiopyran-2-carboxylate?
The InChIKey is ZHKLEGPYVUGFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O2S/c1-4-7-9-11-15-13-14-16(12-10-8-5-2)21-17(15)18(19)20-6-3/h13-17H,4-12H2,1-3H3.
What are the key properties of ethyl 3,6-dipentyl-3,6-dihydro-2H-thiopyran-2-carboxylate?
ethyl 3,6-dipentyl-3,6-dihydro-2H-thiopyran-2-carboxylate has a molecular weight of 312.52 g/mol, XLogP of 5.37, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,6-dipentyl-3,6-dihydro-2H-thiopyran-2-carboxylate is sourced from PubChem (CID 18988220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).