propan-2-yl 2-(4-fluorobutylsulfanyl)-3-methylbutanoate

C12H23FO2S — CID 87341202

IUPACpropan-2-yl 2-(4-fluorobutylsulfanyl)-3-methylbutanoate
SMILESCC(C)OC(=O)C(SCCCCF)C(C)C
InChIInChI=1S/C12H23FO2S/c1-9(2)11(12(14)15-10(3)4)16-8-6-5-7-13/h9-11H,5-8H2,1-4H3
InChIKeyOJTXEYNEUFJDMX-UHFFFAOYSA-N
MW250.38 g/mol
LogP3.45
Rot. Bonds8

About propan-2-yl 2-(4-fluorobutylsulfanyl)-3-methylbutanoate

propan-2-yl 2-(4-fluorobutylsulfanyl)-3-methylbutanoate (PubChem CID 87341202) has the molecular formula C12H23FO2S and a molecular weight of 250.38 g/mol. Its IUPAC name is propan-2-yl 2-(4-fluorobutylsulfanyl)-3-methylbutanoate.

Molecular Properties

Compound Namepropan-2-yl 2-(4-fluorobutylsulfanyl)-3-methylbutanoate
PubChem CID87341202
Molecular FormulaC12H23FO2S
Molecular Weight250.38 g/mol
Exact Mass250.14
IUPAC Namepropan-2-yl 2-(4-fluorobutylsulfanyl)-3-methylbutanoate
SMILESCC(C)OC(=O)C(SCCCCF)C(C)C
InChIInChI=1S/C12H23FO2S/c1-9(2)11(12(14)15-10(3)4)16-8-6-5-7-13/h9-11H,5-8H2,1-4H3
InChIKeyOJTXEYNEUFJDMX-UHFFFAOYSA-N
XLogP3.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.45
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

Isobutyl 3-methylthiobutyrate, (+-)-
CID 54281757
3-(Methylthio)propyl isovalerate
CID 3019958
Propan-2-yl 2-methylsulfanylbutanoate
CID 11816174
ethyl (2S)-2-methyl-4-methylsulfanylbutanoate
CID 89467331
2-Methylpropyl 2-acetylsulfanyl-4,4,4-trifluorobutanoate
CID 11219492
Propan-2-yl 3,3,3-trifluoro-2-[(2-oxo-2-propan-2-yloxyethyl)sulfanylmethyl]propanoate
CID 17887715
Butyl 2-(4-fluorobutylsulfanyl)propanoate
CID 87339688
Propyl 2-(5-fluoropentylsulfanyl)-3-methylbutanoate
CID 87339694
Propan-2-yl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate
CID 87339701
Ethyl 2-(4-fluoroheptylsulfanyl)-3-methylbutanoate
CID 87339705
2-Methylpropyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate
CID 87339712
Butyl 2-(4-fluoroheptylsulfanyl)-3-methylbutanoate
CID 87339747

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(4-fluorobutylsulfanyl)-3-methylbutanoate?
The IUPAC name of propan-2-yl 2-(4-fluorobutylsulfanyl)-3-methylbutanoate (CID 87341202) is propan-2-yl 2-(4-fluorobutylsulfanyl)-3-methylbutanoate.
What is the SMILES notation for propan-2-yl 2-(4-fluorobutylsulfanyl)-3-methylbutanoate?
The canonical SMILES for propan-2-yl 2-(4-fluorobutylsulfanyl)-3-methylbutanoate is CC(C)OC(=O)C(SCCCCF)C(C)C.
What is the InChIKey of propan-2-yl 2-(4-fluorobutylsulfanyl)-3-methylbutanoate?
The InChIKey is OJTXEYNEUFJDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23FO2S/c1-9(2)11(12(14)15-10(3)4)16-8-6-5-7-13/h9-11H,5-8H2,1-4H3.
What are the key properties of propan-2-yl 2-(4-fluorobutylsulfanyl)-3-methylbutanoate?
propan-2-yl 2-(4-fluorobutylsulfanyl)-3-methylbutanoate has a molecular weight of 250.38 g/mol, XLogP of 3.45, 8 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-fluorobutylsulfanyl)-3-methylbutanoate is sourced from PubChem (CID 87341202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).