propan-2-yl 2-(5-fluorohexylsulfanyl)-4-methylpentanoate

C15H29FO2S — CID 87340904

IUPACpropan-2-yl 2-(5-fluorohexylsulfanyl)-4-methylpentanoate
SMILESCC(C)CC(SCCCCC(C)F)C(=O)OC(C)C
InChIInChI=1S/C15H29FO2S/c1-11(2)10-14(15(17)18-12(3)4)19-9-7-6-8-13(5)16/h11-14H,6-10H2,1-5H3
InChIKeyJWKWFEGAWXHOJH-UHFFFAOYSA-N
MW292.46 g/mol
LogP4.61
Rot. Bonds10

About propan-2-yl 2-(5-fluorohexylsulfanyl)-4-methylpentanoate

propan-2-yl 2-(5-fluorohexylsulfanyl)-4-methylpentanoate (PubChem CID 87340904) has the molecular formula C15H29FO2S and a molecular weight of 292.46 g/mol. Its IUPAC name is propan-2-yl 2-(5-fluorohexylsulfanyl)-4-methylpentanoate.

Molecular Properties

Compound Namepropan-2-yl 2-(5-fluorohexylsulfanyl)-4-methylpentanoate
PubChem CID87340904
Molecular FormulaC15H29FO2S
Molecular Weight292.46 g/mol
Exact Mass292.19
IUPAC Namepropan-2-yl 2-(5-fluorohexylsulfanyl)-4-methylpentanoate
SMILESCC(C)CC(SCCCCC(C)F)C(=O)OC(C)C
InChIInChI=1S/C15H29FO2S/c1-11(2)10-14(15(17)18-12(3)4)19-9-7-6-8-13(5)16/h11-14H,6-10H2,1-5H3
InChIKeyJWKWFEGAWXHOJH-UHFFFAOYSA-N
XLogP4.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.46
LogP ≤ 54.61
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 propan-2-yl 2-(5-fluorohexylsulfanyl)-4-methylpentanoate?
The IUPAC name of propan-2-yl 2-(5-fluorohexylsulfanyl)-4-methylpentanoate (CID 87340904) is propan-2-yl 2-(5-fluorohexylsulfanyl)-4-methylpentanoate.
What is the SMILES notation for propan-2-yl 2-(5-fluorohexylsulfanyl)-4-methylpentanoate?
The canonical SMILES for propan-2-yl 2-(5-fluorohexylsulfanyl)-4-methylpentanoate is CC(C)CC(SCCCCC(C)F)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-(5-fluorohexylsulfanyl)-4-methylpentanoate?
The InChIKey is JWKWFEGAWXHOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29FO2S/c1-11(2)10-14(15(17)18-12(3)4)19-9-7-6-8-13(5)16/h11-14H,6-10H2,1-5H3.
What are the key properties of propan-2-yl 2-(5-fluorohexylsulfanyl)-4-methylpentanoate?
propan-2-yl 2-(5-fluorohexylsulfanyl)-4-methylpentanoate has a molecular weight of 292.46 g/mol, XLogP of 4.61, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(5-fluorohexylsulfanyl)-4-methylpentanoate is sourced from PubChem (CID 87340904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).