2-methylpropyl 2-(4-fluorobutylsulfanyl)propanoate

C11H21FO2S — CID 87339869

IUPAC2-methylpropyl 2-(4-fluorobutylsulfanyl)propanoate
SMILESCC(C)COC(=O)C(C)SCCCCF
InChIInChI=1S/C11H21FO2S/c1-9(2)8-14-11(13)10(3)15-7-5-4-6-12/h9-10H,4-8H2,1-3H3
InChIKeyXULGHFGYUJNPBQ-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.06
Rot. Bonds8

About 2-methylpropyl 2-(4-fluorobutylsulfanyl)propanoate

2-methylpropyl 2-(4-fluorobutylsulfanyl)propanoate (PubChem CID 87339869) has the molecular formula C11H21FO2S and a molecular weight of 236.35 g/mol. Its IUPAC name is 2-methylpropyl 2-(4-fluorobutylsulfanyl)propanoate.

Molecular Properties

Compound Name2-methylpropyl 2-(4-fluorobutylsulfanyl)propanoate
PubChem CID87339869
Molecular FormulaC11H21FO2S
Molecular Weight236.35 g/mol
Exact Mass236.12
IUPAC Name2-methylpropyl 2-(4-fluorobutylsulfanyl)propanoate
SMILESCC(C)COC(=O)C(C)SCCCCF
InChIInChI=1S/C11H21FO2S/c1-9(2)8-14-11(13)10(3)15-7-5-4-6-12/h9-10H,4-8H2,1-3H3
InChIKeyXULGHFGYUJNPBQ-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

Diethyl thiodipropionate
CID 69603
Propanoic acid, 3,3'-thiobis-, 1,1'-dibutyl ester
CID 81460
Isobutyl 3-methylthiobutyrate, (+-)-
CID 54281757
Ethyl 3-(ethylthio)butyrate
CID 3021670
Propanoic acid, 3-(butylthio)-, ethyl ester
CID 109982
Propanoic acid, 3,3'-thiobis(2-methyl-, dimethyl ester
CID 175005
Ethyl 2-(tert-butylsulfanyl)acetate
CID 4961815
Ethyl 3-(2,2,2-trifluoroacetyl)sulfanylpropanoate
CID 10847034
Acetic acid, (butylthio)-, ethyl ester
CID 10749796
3-(Methylthio)propyl isovalerate
CID 3019958
Propanoic acid, 3,3'-thiobis-, 1,1'-bis(2-methylpropyl) ester
CID 89794
2,3-Bis(propanoylsulfanyl)propyl propanoate
CID 474235

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(4-fluorobutylsulfanyl)propanoate?
The IUPAC name of 2-methylpropyl 2-(4-fluorobutylsulfanyl)propanoate (CID 87339869) is 2-methylpropyl 2-(4-fluorobutylsulfanyl)propanoate.
What is the SMILES notation for 2-methylpropyl 2-(4-fluorobutylsulfanyl)propanoate?
The canonical SMILES for 2-methylpropyl 2-(4-fluorobutylsulfanyl)propanoate is CC(C)COC(=O)C(C)SCCCCF.
What is the InChIKey of 2-methylpropyl 2-(4-fluorobutylsulfanyl)propanoate?
The InChIKey is XULGHFGYUJNPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21FO2S/c1-9(2)8-14-11(13)10(3)15-7-5-4-6-12/h9-10H,4-8H2,1-3H3.
What are the key properties of 2-methylpropyl 2-(4-fluorobutylsulfanyl)propanoate?
2-methylpropyl 2-(4-fluorobutylsulfanyl)propanoate 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 2-methylpropyl 2-(4-fluorobutylsulfanyl)propanoate is sourced from PubChem (CID 87339869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).