butyl 2-(4-fluoroheptylsulfanyl)-3-methylbutanoate

C16H31FO2S — CID 87339747

IUPACbutyl 2-(4-fluoroheptylsulfanyl)-3-methylbutanoate
SMILESCCCCOC(=O)C(SCCCC(F)CCC)C(C)C
InChIInChI=1S/C16H31FO2S/c1-5-7-11-19-16(18)15(13(3)4)20-12-8-10-14(17)9-6-2/h13-15H,5-12H2,1-4H3
InChIKeyMJUFAOJAMAQYHJ-UHFFFAOYSA-N
MW306.49 g/mol
LogP5.01
Rot. Bonds12

About butyl 2-(4-fluoroheptylsulfanyl)-3-methylbutanoate

butyl 2-(4-fluoroheptylsulfanyl)-3-methylbutanoate (PubChem CID 87339747) has the molecular formula C16H31FO2S and a molecular weight of 306.49 g/mol. Its IUPAC name is butyl 2-(4-fluoroheptylsulfanyl)-3-methylbutanoate.

Molecular Properties

Compound Namebutyl 2-(4-fluoroheptylsulfanyl)-3-methylbutanoate
PubChem CID87339747
Molecular FormulaC16H31FO2S
Molecular Weight306.49 g/mol
Exact Mass306.20
IUPAC Namebutyl 2-(4-fluoroheptylsulfanyl)-3-methylbutanoate
SMILESCCCCOC(=O)C(SCCCC(F)CCC)C(C)C
InChIInChI=1S/C16H31FO2S/c1-5-7-11-19-16(18)15(13(3)4)20-12-8-10-14(17)9-6-2/h13-15H,5-12H2,1-4H3
InChIKeyMJUFAOJAMAQYHJ-UHFFFAOYSA-N
XLogP5.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.49
LogP ≤ 55.01
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-(4-fluoroheptylsulfanyl)-3-methylbutanoate?
The IUPAC name of butyl 2-(4-fluoroheptylsulfanyl)-3-methylbutanoate (CID 87339747) is butyl 2-(4-fluoroheptylsulfanyl)-3-methylbutanoate.
What is the SMILES notation for butyl 2-(4-fluoroheptylsulfanyl)-3-methylbutanoate?
The canonical SMILES for butyl 2-(4-fluoroheptylsulfanyl)-3-methylbutanoate is CCCCOC(=O)C(SCCCC(F)CCC)C(C)C.
What is the InChIKey of butyl 2-(4-fluoroheptylsulfanyl)-3-methylbutanoate?
The InChIKey is MJUFAOJAMAQYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31FO2S/c1-5-7-11-19-16(18)15(13(3)4)20-12-8-10-14(17)9-6-2/h13-15H,5-12H2,1-4H3.
What are the key properties of butyl 2-(4-fluoroheptylsulfanyl)-3-methylbutanoate?
butyl 2-(4-fluoroheptylsulfanyl)-3-methylbutanoate has a molecular weight of 306.49 g/mol, XLogP of 5.01, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(4-fluoroheptylsulfanyl)-3-methylbutanoate is sourced from PubChem (CID 87339747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).