tert-butyl 2-(4-fluorobutylsulfanyl)heptanoate

C15H29FO2S — CID 87340624

IUPACtert-butyl 2-(4-fluorobutylsulfanyl)heptanoate
SMILESCCCCCC(SCCCCF)C(=O)OC(C)(C)C
InChIInChI=1S/C15H29FO2S/c1-5-6-7-10-13(19-12-9-8-11-16)14(17)18-15(2,3)4/h13H,5-12H2,1-4H3
InChIKeyUAZSMOBWIKHHOS-UHFFFAOYSA-N
MW292.46 g/mol
LogP4.76
Rot. Bonds10

About tert-butyl 2-(4-fluorobutylsulfanyl)heptanoate

tert-butyl 2-(4-fluorobutylsulfanyl)heptanoate (PubChem CID 87340624) has the molecular formula C15H29FO2S and a molecular weight of 292.46 g/mol. Its IUPAC name is tert-butyl 2-(4-fluorobutylsulfanyl)heptanoate.

Molecular Properties

Compound Nametert-butyl 2-(4-fluorobutylsulfanyl)heptanoate
PubChem CID87340624
Molecular FormulaC15H29FO2S
Molecular Weight292.46 g/mol
Exact Mass292.19
IUPAC Nametert-butyl 2-(4-fluorobutylsulfanyl)heptanoate
SMILESCCCCCC(SCCCCF)C(=O)OC(C)(C)C
InChIInChI=1S/C15H29FO2S/c1-5-6-7-10-13(19-12-9-8-11-16)14(17)18-15(2,3)4/h13H,5-12H2,1-4H3
InChIKeyUAZSMOBWIKHHOS-UHFFFAOYSA-N
XLogP4.76
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 ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 2-(4-fluorobutylsulfanyl)heptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-fluorobutylsulfanyl)heptanoate?
The IUPAC name of tert-butyl 2-(4-fluorobutylsulfanyl)heptanoate (CID 87340624) is tert-butyl 2-(4-fluorobutylsulfanyl)heptanoate.
What is the SMILES notation for tert-butyl 2-(4-fluorobutylsulfanyl)heptanoate?
The canonical SMILES for tert-butyl 2-(4-fluorobutylsulfanyl)heptanoate is CCCCCC(SCCCCF)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(4-fluorobutylsulfanyl)heptanoate?
The InChIKey is UAZSMOBWIKHHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29FO2S/c1-5-6-7-10-13(19-12-9-8-11-16)14(17)18-15(2,3)4/h13H,5-12H2,1-4H3.
What are the key properties of tert-butyl 2-(4-fluorobutylsulfanyl)heptanoate?
tert-butyl 2-(4-fluorobutylsulfanyl)heptanoate has a molecular weight of 292.46 g/mol, XLogP of 4.76, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-fluorobutylsulfanyl)heptanoate is sourced from PubChem (CID 87340624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).