ethyl 4,5-dipentyl-3,4-dihydro-2H-thiopyran-2-carboxylate

C18H32O2S — CID 18988268

IUPACethyl 4,5-dipentyl-3,4-dihydro-2H-thiopyran-2-carboxylate
SMILESCCCCCC1=CSC(C(=O)OCC)CC1CCCCC
InChIInChI=1S/C18H32O2S/c1-4-7-9-11-15-13-17(18(19)20-6-3)21-14-16(15)12-10-8-5-2/h14-15,17H,4-13H2,1-3H3
InChIKeyJUNNLKWZKUFAOL-UHFFFAOYSA-N
MW312.52 g/mol
LogP5.72
Rot. Bonds10

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

ethyl 4,5-dipentyl-3,4-dihydro-2H-thiopyran-2-carboxylate (PubChem CID 18988268) has the molecular formula C18H32O2S and a molecular weight of 312.52 g/mol. Its IUPAC name is ethyl 4,5-dipentyl-3,4-dihydro-2H-thiopyran-2-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dipentyl-3,4-dihydro-2H-thiopyran-2-carboxylate
PubChem CID18988268
Molecular FormulaC18H32O2S
Molecular Weight312.52 g/mol
Exact Mass312.21
IUPAC Nameethyl 4,5-dipentyl-3,4-dihydro-2H-thiopyran-2-carboxylate
SMILESCCCCCC1=CSC(C(=O)OCC)CC1CCCCC
InChIInChI=1S/C18H32O2S/c1-4-7-9-11-15-13-17(18(19)20-6-3)21-14-16(15)12-10-8-5-2/h14-15,17H,4-13H2,1-3H3
InChIKeyJUNNLKWZKUFAOL-UHFFFAOYSA-N
XLogP5.72
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 ≤ 55.72
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 ethyl 4,5-dipentyl-3,4-dihydro-2H-thiopyran-2-carboxylate?
The IUPAC name of ethyl 4,5-dipentyl-3,4-dihydro-2H-thiopyran-2-carboxylate (CID 18988268) is ethyl 4,5-dipentyl-3,4-dihydro-2H-thiopyran-2-carboxylate.
What is the SMILES notation for ethyl 4,5-dipentyl-3,4-dihydro-2H-thiopyran-2-carboxylate?
The canonical SMILES for ethyl 4,5-dipentyl-3,4-dihydro-2H-thiopyran-2-carboxylate is CCCCCC1=CSC(C(=O)OCC)CC1CCCCC.
What is the InChIKey of ethyl 4,5-dipentyl-3,4-dihydro-2H-thiopyran-2-carboxylate?
The InChIKey is JUNNLKWZKUFAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O2S/c1-4-7-9-11-15-13-17(18(19)20-6-3)21-14-16(15)12-10-8-5-2/h14-15,17H,4-13H2,1-3H3.
What are the key properties of ethyl 4,5-dipentyl-3,4-dihydro-2H-thiopyran-2-carboxylate?
ethyl 4,5-dipentyl-3,4-dihydro-2H-thiopyran-2-carboxylate has a molecular weight of 312.52 g/mol, XLogP of 5.72, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dipentyl-3,4-dihydro-2H-thiopyran-2-carboxylate is sourced from PubChem (CID 18988268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).