propyl 2-(4-fluoropentylsulfanyl)hexanoate

C14H27FO2S — CID 87340235

IUPACpropyl 2-(4-fluoropentylsulfanyl)hexanoate
SMILESCCCCC(SCCCC(C)F)C(=O)OCCC
InChIInChI=1S/C14H27FO2S/c1-4-6-9-13(14(16)17-10-5-2)18-11-7-8-12(3)15/h12-13H,4-11H2,1-3H3
InChIKeyXSRWUMURJBWDRZ-UHFFFAOYSA-N
MW278.43 g/mol
LogP4.37
Rot. Bonds11

About propyl 2-(4-fluoropentylsulfanyl)hexanoate

propyl 2-(4-fluoropentylsulfanyl)hexanoate (PubChem CID 87340235) has the molecular formula C14H27FO2S and a molecular weight of 278.43 g/mol. Its IUPAC name is propyl 2-(4-fluoropentylsulfanyl)hexanoate.

Molecular Properties

Compound Namepropyl 2-(4-fluoropentylsulfanyl)hexanoate
PubChem CID87340235
Molecular FormulaC14H27FO2S
Molecular Weight278.43 g/mol
Exact Mass278.17
IUPAC Namepropyl 2-(4-fluoropentylsulfanyl)hexanoate
SMILESCCCCC(SCCCC(C)F)C(=O)OCCC
InChIInChI=1S/C14H27FO2S/c1-4-6-9-13(14(16)17-10-5-2)18-11-7-8-12(3)15/h12-13H,4-11H2,1-3H3
InChIKeyXSRWUMURJBWDRZ-UHFFFAOYSA-N
XLogP4.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.43
LogP ≤ 54.37
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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Related Compounds

S-(1-(2-(Acetyloxy)ethyl)butyl) ethanethioate
CID 2733977
3-(Methylthio)propyl hexanoate
CID 46779102
Ethyl 5-(methylthio)valerate
CID 57509241
(S)-3-Methylthiohexyl butyrate
CID 537755
(S)-3-Methylthiohexyl hexanoate
CID 543585
1-Oxa-6-thiacycloheptadecan-17-one
CID 137251
1-Oxa-6-thiacyclopentadecan-15-one
CID 137173
7-Thia-15-pentadecanolide
CID 10634975
6-(Trifluoromethylthio)hexanoic acid ethyl ester
CID 122376065
Ethyl 8-(trifluoromethylsulfanyl)octanoate
CID 162411593
Diethyl 5,5'-sulfanediyldipentanoate
CID 264838
1-Oxa-6-thiacyclohexadecan-16-one
CID 18799197

Frequently Asked Questions

What is the IUPAC name of propyl 2-(4-fluoropentylsulfanyl)hexanoate?
The IUPAC name of propyl 2-(4-fluoropentylsulfanyl)hexanoate (CID 87340235) is propyl 2-(4-fluoropentylsulfanyl)hexanoate.
What is the SMILES notation for propyl 2-(4-fluoropentylsulfanyl)hexanoate?
The canonical SMILES for propyl 2-(4-fluoropentylsulfanyl)hexanoate is CCCCC(SCCCC(C)F)C(=O)OCCC.
What is the InChIKey of propyl 2-(4-fluoropentylsulfanyl)hexanoate?
The InChIKey is XSRWUMURJBWDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27FO2S/c1-4-6-9-13(14(16)17-10-5-2)18-11-7-8-12(3)15/h12-13H,4-11H2,1-3H3.
What are the key properties of propyl 2-(4-fluoropentylsulfanyl)hexanoate?
propyl 2-(4-fluoropentylsulfanyl)hexanoate has a molecular weight of 278.43 g/mol, XLogP of 4.37, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(4-fluoropentylsulfanyl)hexanoate is sourced from PubChem (CID 87340235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).