ethyl 2-(8-bromooctyl)-1,3-dithiane-2-carboxylate

C15H27BrO2S2 — CID 14155509

IUPACethyl 2-(8-bromooctyl)-1,3-dithiane-2-carboxylate
SMILESCCOC(=O)C1(CCCCCCCCBr)SCCCS1
InChIInChI=1S/C15H27BrO2S2/c1-2-18-14(17)15(19-12-9-13-20-15)10-7-5-3-4-6-8-11-16/h2-13H2,1H3
InChIKeyLUOFBMSRJXZZER-UHFFFAOYSA-N
MW383.42 g/mol
LogP5.24
Rot. Bonds10

About ethyl 2-(8-bromooctyl)-1,3-dithiane-2-carboxylate

ethyl 2-(8-bromooctyl)-1,3-dithiane-2-carboxylate (PubChem CID 14155509) has the molecular formula C15H27BrO2S2 and a molecular weight of 383.42 g/mol. Its IUPAC name is ethyl 2-(8-bromooctyl)-1,3-dithiane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-(8-bromooctyl)-1,3-dithiane-2-carboxylate
PubChem CID14155509
Molecular FormulaC15H27BrO2S2
Molecular Weight383.42 g/mol
Exact Mass382.06
IUPAC Nameethyl 2-(8-bromooctyl)-1,3-dithiane-2-carboxylate
SMILESCCOC(=O)C1(CCCCCCCCBr)SCCCS1
InChIInChI=1S/C15H27BrO2S2/c1-2-18-14(17)15(19-12-9-13-20-15)10-7-5-3-4-6-8-11-16/h2-13H2,1H3
InChIKeyLUOFBMSRJXZZER-UHFFFAOYSA-N
XLogP5.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.42
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(8-bromooctyl)-1,3-dithiane-2-carboxylate?
The IUPAC name of ethyl 2-(8-bromooctyl)-1,3-dithiane-2-carboxylate (CID 14155509) is ethyl 2-(8-bromooctyl)-1,3-dithiane-2-carboxylate.
What is the SMILES notation for ethyl 2-(8-bromooctyl)-1,3-dithiane-2-carboxylate?
The canonical SMILES for ethyl 2-(8-bromooctyl)-1,3-dithiane-2-carboxylate is CCOC(=O)C1(CCCCCCCCBr)SCCCS1.
What is the InChIKey of ethyl 2-(8-bromooctyl)-1,3-dithiane-2-carboxylate?
The InChIKey is LUOFBMSRJXZZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27BrO2S2/c1-2-18-14(17)15(19-12-9-13-20-15)10-7-5-3-4-6-8-11-16/h2-13H2,1H3.
What are the key properties of ethyl 2-(8-bromooctyl)-1,3-dithiane-2-carboxylate?
ethyl 2-(8-bromooctyl)-1,3-dithiane-2-carboxylate has a molecular weight of 383.42 g/mol, XLogP of 5.24, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(8-bromooctyl)-1,3-dithiane-2-carboxylate is sourced from PubChem (CID 14155509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).