propan-2-yl 2-(4-fluoropentylsulfanyl)pentanoate

C13H25FO2S — CID 87341735

IUPACpropan-2-yl 2-(4-fluoropentylsulfanyl)pentanoate
SMILESCCCC(SCCCC(C)F)C(=O)OC(C)C
InChIInChI=1S/C13H25FO2S/c1-5-7-12(13(15)16-10(2)3)17-9-6-8-11(4)14/h10-12H,5-9H2,1-4H3
InChIKeyVCFMPHUVPZGINJ-UHFFFAOYSA-N
MW264.41 g/mol
LogP3.98
Rot. Bonds9

About propan-2-yl 2-(4-fluoropentylsulfanyl)pentanoate

propan-2-yl 2-(4-fluoropentylsulfanyl)pentanoate (PubChem CID 87341735) has the molecular formula C13H25FO2S and a molecular weight of 264.41 g/mol. Its IUPAC name is propan-2-yl 2-(4-fluoropentylsulfanyl)pentanoate.

Molecular Properties

Compound Namepropan-2-yl 2-(4-fluoropentylsulfanyl)pentanoate
PubChem CID87341735
Molecular FormulaC13H25FO2S
Molecular Weight264.41 g/mol
Exact Mass264.16
IUPAC Namepropan-2-yl 2-(4-fluoropentylsulfanyl)pentanoate
SMILESCCCC(SCCCC(C)F)C(=O)OC(C)C
InChIInChI=1S/C13H25FO2S/c1-5-7-12(13(15)16-10(2)3)17-9-6-8-11(4)14/h10-12H,5-9H2,1-4H3
InChIKeyVCFMPHUVPZGINJ-UHFFFAOYSA-N
XLogP3.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 53.98
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

propan-2-yl 2-(4-fluorohexylsulfanyl)heptanoate
CID 87339755
propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)pentanoate
CID 87341125
propan-2-yl 2-(5,5-difluorohexylsulfanyl)pentanoate
CID 87340629
2-methylpropyl 2-(4-fluoropentylsulfanyl)hexanoate
CID 87340412
propan-2-yl 2-(7-fluoroheptylsulfanyl)heptanoate
CID 87340301
propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)hexanoate
CID 87342530
propyl 2-(4-fluoroheptylsulfanyl)pentanoate
CID 87340130
tert-butyl 2-(5,5-difluoropentylsulfanyl)pentanoate
CID 87340637
butyl 2-(4-fluorohexylsulfanyl)pentanoate
CID 87340178
2-methylpropyl 2-(6,6-difluorohexylsulfanyl)pentanoate
CID 87340823
tert-butyl 2-(4-fluoroheptylsulfanyl)hexanoate
CID 87340962
ethyl 2-(3-aminopropylsulfanyl)pentanoate
CID 83038657

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(4-fluoropentylsulfanyl)pentanoate?
The IUPAC name of propan-2-yl 2-(4-fluoropentylsulfanyl)pentanoate (CID 87341735) is propan-2-yl 2-(4-fluoropentylsulfanyl)pentanoate.
What is the SMILES notation for propan-2-yl 2-(4-fluoropentylsulfanyl)pentanoate?
The canonical SMILES for propan-2-yl 2-(4-fluoropentylsulfanyl)pentanoate is CCCC(SCCCC(C)F)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-(4-fluoropentylsulfanyl)pentanoate?
The InChIKey is VCFMPHUVPZGINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25FO2S/c1-5-7-12(13(15)16-10(2)3)17-9-6-8-11(4)14/h10-12H,5-9H2,1-4H3.
What are the key properties of propan-2-yl 2-(4-fluoropentylsulfanyl)pentanoate?
propan-2-yl 2-(4-fluoropentylsulfanyl)pentanoate has a molecular weight of 264.41 g/mol, XLogP of 3.98, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(4-fluoropentylsulfanyl)pentanoate is sourced from PubChem (CID 87341735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).