methyl 2-(4-fluoroheptylsulfanyl)-4-methylpentanoate

C14H27FO2S — CID 87340977

IUPACmethyl 2-(4-fluoroheptylsulfanyl)-4-methylpentanoate
SMILESCCCC(F)CCCSC(CC(C)C)C(=O)OC
InChIInChI=1S/C14H27FO2S/c1-5-7-12(15)8-6-9-18-13(10-11(2)3)14(16)17-4/h11-13H,5-10H2,1-4H3
InChIKeySZSBIJBNQPQEIE-UHFFFAOYSA-N
MW278.43 g/mol
LogP4.23
Rot. Bonds10

About methyl 2-(4-fluoroheptylsulfanyl)-4-methylpentanoate

methyl 2-(4-fluoroheptylsulfanyl)-4-methylpentanoate (PubChem CID 87340977) has the molecular formula C14H27FO2S and a molecular weight of 278.43 g/mol. Its IUPAC name is methyl 2-(4-fluoroheptylsulfanyl)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-(4-fluoroheptylsulfanyl)-4-methylpentanoate
PubChem CID87340977
Molecular FormulaC14H27FO2S
Molecular Weight278.43 g/mol
Exact Mass278.17
IUPAC Namemethyl 2-(4-fluoroheptylsulfanyl)-4-methylpentanoate
SMILESCCCC(F)CCCSC(CC(C)C)C(=O)OC
InChIInChI=1S/C14H27FO2S/c1-5-7-12(15)8-6-9-18-13(10-11(2)3)14(16)17-4/h11-13H,5-10H2,1-4H3
InChIKeySZSBIJBNQPQEIE-UHFFFAOYSA-N
XLogP4.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.43
LogP ≤ 54.23
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 methyl 2-(4-fluoroheptylsulfanyl)-4-methylpentanoate?
The IUPAC name of methyl 2-(4-fluoroheptylsulfanyl)-4-methylpentanoate (CID 87340977) is methyl 2-(4-fluoroheptylsulfanyl)-4-methylpentanoate.
What is the SMILES notation for methyl 2-(4-fluoroheptylsulfanyl)-4-methylpentanoate?
The canonical SMILES for methyl 2-(4-fluoroheptylsulfanyl)-4-methylpentanoate is CCCC(F)CCCSC(CC(C)C)C(=O)OC.
What is the InChIKey of methyl 2-(4-fluoroheptylsulfanyl)-4-methylpentanoate?
The InChIKey is SZSBIJBNQPQEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27FO2S/c1-5-7-12(15)8-6-9-18-13(10-11(2)3)14(16)17-4/h11-13H,5-10H2,1-4H3.
What are the key properties of methyl 2-(4-fluoroheptylsulfanyl)-4-methylpentanoate?
methyl 2-(4-fluoroheptylsulfanyl)-4-methylpentanoate has a molecular weight of 278.43 g/mol, XLogP of 4.23, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-fluoroheptylsulfanyl)-4-methylpentanoate is sourced from PubChem (CID 87340977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).