butyl 2-(6-fluorohexylsulfanyl)hexanoate

C16H31FO2S — CID 87339634

IUPACbutyl 2-(6-fluorohexylsulfanyl)hexanoate
SMILESCCCCOC(=O)C(CCCC)SCCCCCCF
InChIInChI=1S/C16H31FO2S/c1-3-5-11-15(16(18)19-13-6-4-2)20-14-10-8-7-9-12-17/h15H,3-14H2,1-2H3
InChIKeyDRAYMHZFYHFGCZ-UHFFFAOYSA-N
MW306.49 g/mol
LogP5.15
Rot. Bonds14

About butyl 2-(6-fluorohexylsulfanyl)hexanoate

butyl 2-(6-fluorohexylsulfanyl)hexanoate (PubChem CID 87339634) has the molecular formula C16H31FO2S and a molecular weight of 306.49 g/mol. Its IUPAC name is butyl 2-(6-fluorohexylsulfanyl)hexanoate.

Molecular Properties

Compound Namebutyl 2-(6-fluorohexylsulfanyl)hexanoate
PubChem CID87339634
Molecular FormulaC16H31FO2S
Molecular Weight306.49 g/mol
Exact Mass306.20
IUPAC Namebutyl 2-(6-fluorohexylsulfanyl)hexanoate
SMILESCCCCOC(=O)C(CCCC)SCCCCCCF
InChIInChI=1S/C16H31FO2S/c1-3-5-11-15(16(18)19-13-6-4-2)20-14-10-8-7-9-12-17/h15H,3-14H2,1-2H3
InChIKeyDRAYMHZFYHFGCZ-UHFFFAOYSA-N
XLogP5.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.49
LogP ≤ 55.15
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 butyl 2-(6-fluorohexylsulfanyl)hexanoate?
The IUPAC name of butyl 2-(6-fluorohexylsulfanyl)hexanoate (CID 87339634) is butyl 2-(6-fluorohexylsulfanyl)hexanoate.
What is the SMILES notation for butyl 2-(6-fluorohexylsulfanyl)hexanoate?
The canonical SMILES for butyl 2-(6-fluorohexylsulfanyl)hexanoate is CCCCOC(=O)C(CCCC)SCCCCCCF.
What is the InChIKey of butyl 2-(6-fluorohexylsulfanyl)hexanoate?
The InChIKey is DRAYMHZFYHFGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31FO2S/c1-3-5-11-15(16(18)19-13-6-4-2)20-14-10-8-7-9-12-17/h15H,3-14H2,1-2H3.
What are the key properties of butyl 2-(6-fluorohexylsulfanyl)hexanoate?
butyl 2-(6-fluorohexylsulfanyl)hexanoate has a molecular weight of 306.49 g/mol, XLogP of 5.15, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(6-fluorohexylsulfanyl)hexanoate is sourced from PubChem (CID 87339634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).