propyl 2-(3-fluoropropylsulfanyl)-3-methylbutanoate

C11H21FO2S — CID 87341928

IUPACpropyl 2-(3-fluoropropylsulfanyl)-3-methylbutanoate
SMILESCCCOC(=O)C(SCCCF)C(C)C
InChIInChI=1S/C11H21FO2S/c1-4-7-14-11(13)10(9(2)3)15-8-5-6-12/h9-10H,4-8H2,1-3H3
InChIKeyHTHBEYZYZSBIJH-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.06
Rot. Bonds8

About propyl 2-(3-fluoropropylsulfanyl)-3-methylbutanoate

propyl 2-(3-fluoropropylsulfanyl)-3-methylbutanoate (PubChem CID 87341928) has the molecular formula C11H21FO2S and a molecular weight of 236.35 g/mol. Its IUPAC name is propyl 2-(3-fluoropropylsulfanyl)-3-methylbutanoate.

Molecular Properties

Compound Namepropyl 2-(3-fluoropropylsulfanyl)-3-methylbutanoate
PubChem CID87341928
Molecular FormulaC11H21FO2S
Molecular Weight236.35 g/mol
Exact Mass236.12
IUPAC Namepropyl 2-(3-fluoropropylsulfanyl)-3-methylbutanoate
SMILESCCCOC(=O)C(SCCCF)C(C)C
InChIInChI=1S/C11H21FO2S/c1-4-7-14-11(13)10(9(2)3)15-8-5-6-12/h9-10H,4-8H2,1-3H3
InChIKeyHTHBEYZYZSBIJH-UHFFFAOYSA-N
XLogP3.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.06
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

propyl 2-(3,3-difluoropropylsulfanyl)-3-methylbutanoate
CID 87341209
propyl 2-(5-fluoropentylsulfanyl)propanoate
CID 87342265
propyl 2-(5-fluoropentylsulfanyl)-4-methylpentanoate
CID 87341836
propyl 2-(6-fluorohexylsulfanyl)heptanoate
CID 87340214
ethyl 2-(3-fluoropropylsulfanyl)-4-methylpentanoate
CID 87340848
ethyl 3-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoate
CID 87342399
2-methylpropyl 2-(4-fluoropentylsulfanyl)-3-methylbutanoate
CID 87340251
butyl 2-(5-fluoropentylsulfanyl)hexanoate
CID 87342064
propyl 2-(6,6-difluoroheptylsulfanyl)propanoate
CID 87341127
propyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)propanoate
CID 87342383
propyl 2-methylhexanoate
CID 15464658
pentyl 2-(aminomethyl)-3-methylbutanoate
CID 65218144

Frequently Asked Questions

What is the IUPAC name of propyl 2-(3-fluoropropylsulfanyl)-3-methylbutanoate?
The IUPAC name of propyl 2-(3-fluoropropylsulfanyl)-3-methylbutanoate (CID 87341928) is propyl 2-(3-fluoropropylsulfanyl)-3-methylbutanoate.
What is the SMILES notation for propyl 2-(3-fluoropropylsulfanyl)-3-methylbutanoate?
The canonical SMILES for propyl 2-(3-fluoropropylsulfanyl)-3-methylbutanoate is CCCOC(=O)C(SCCCF)C(C)C.
What is the InChIKey of propyl 2-(3-fluoropropylsulfanyl)-3-methylbutanoate?
The InChIKey is HTHBEYZYZSBIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21FO2S/c1-4-7-14-11(13)10(9(2)3)15-8-5-6-12/h9-10H,4-8H2,1-3H3.
What are the key properties of propyl 2-(3-fluoropropylsulfanyl)-3-methylbutanoate?
propyl 2-(3-fluoropropylsulfanyl)-3-methylbutanoate has a molecular weight of 236.35 g/mol, XLogP of 3.06, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(3-fluoropropylsulfanyl)-3-methylbutanoate is sourced from PubChem (CID 87341928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).