propyl 2-(4-fluoroheptylsulfanyl)pentanoate

C15H29FO2S — CID 87340130

IUPACpropyl 2-(4-fluoroheptylsulfanyl)pentanoate
SMILESCCCOC(=O)C(CCC)SCCCC(F)CCC
InChIInChI=1S/C15H29FO2S/c1-4-8-13(16)10-7-12-19-14(9-5-2)15(17)18-11-6-3/h13-14H,4-12H2,1-3H3
InChIKeyMUWLLSRVHCLYCN-UHFFFAOYSA-N
MW292.46 g/mol
LogP4.76
Rot. Bonds12

About propyl 2-(4-fluoroheptylsulfanyl)pentanoate

propyl 2-(4-fluoroheptylsulfanyl)pentanoate (PubChem CID 87340130) has the molecular formula C15H29FO2S and a molecular weight of 292.46 g/mol. Its IUPAC name is propyl 2-(4-fluoroheptylsulfanyl)pentanoate.

Molecular Properties

Compound Namepropyl 2-(4-fluoroheptylsulfanyl)pentanoate
PubChem CID87340130
Molecular FormulaC15H29FO2S
Molecular Weight292.46 g/mol
Exact Mass292.19
IUPAC Namepropyl 2-(4-fluoroheptylsulfanyl)pentanoate
SMILESCCCOC(=O)C(CCC)SCCCC(F)CCC
InChIInChI=1S/C15H29FO2S/c1-4-8-13(16)10-7-12-19-14(9-5-2)15(17)18-11-6-3/h13-14H,4-12H2,1-3H3
InChIKeyMUWLLSRVHCLYCN-UHFFFAOYSA-N
XLogP4.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
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 propyl 2-(4-fluoroheptylsulfanyl)pentanoate with MolForge

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

Launch Full Analysis

Related Compounds

propyl 2-(4-fluoroheptylsulfanyl)-4-methylpentanoate
CID 87341708
butyl 2-(4-fluorohexylsulfanyl)pentanoate
CID 87340178
ethyl 2-(4-fluoroheptylsulfanyl)-4-methylpentanoate
CID 87339930
butyl 2-(4-fluorohexylsulfanyl)hexanoate
CID 87341682
butyl 2-(4-fluorohexylsulfanyl)heptanoate
CID 87340600
tert-butyl 2-(4-fluoroheptylsulfanyl)hexanoate
CID 87340962
tert-butyl 2-(4-fluoroheptylsulfanyl)heptanoate
CID 87340534
propan-2-yl 2-(4-fluoropentylsulfanyl)pentanoate
CID 87341735
propyl 2-(6-fluorohexylsulfanyl)heptanoate
CID 87340214
butyl 2-(6,6-difluorohexylsulfanyl)hexanoate
CID 87341656
ethyl 2-(5-fluoroheptylsulfanyl)heptanoate
CID 87340577
propyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoate
CID 87341851

Frequently Asked Questions

What is the IUPAC name of propyl 2-(4-fluoroheptylsulfanyl)pentanoate?
The IUPAC name of propyl 2-(4-fluoroheptylsulfanyl)pentanoate (CID 87340130) is propyl 2-(4-fluoroheptylsulfanyl)pentanoate.
What is the SMILES notation for propyl 2-(4-fluoroheptylsulfanyl)pentanoate?
The canonical SMILES for propyl 2-(4-fluoroheptylsulfanyl)pentanoate is CCCOC(=O)C(CCC)SCCCC(F)CCC.
What is the InChIKey of propyl 2-(4-fluoroheptylsulfanyl)pentanoate?
The InChIKey is MUWLLSRVHCLYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29FO2S/c1-4-8-13(16)10-7-12-19-14(9-5-2)15(17)18-11-6-3/h13-14H,4-12H2,1-3H3.
What are the key properties of propyl 2-(4-fluoroheptylsulfanyl)pentanoate?
propyl 2-(4-fluoroheptylsulfanyl)pentanoate has a molecular weight of 292.46 g/mol, XLogP of 4.76, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(4-fluoroheptylsulfanyl)pentanoate is sourced from PubChem (CID 87340130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).