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

C14H27FO2S — CID 87341533

IUPACpropan-2-yl 2-(4-fluorohexylsulfanyl)-3-methylbutanoate
SMILESCCC(F)CCCSC(C(=O)OC(C)C)C(C)C
InChIInChI=1S/C14H27FO2S/c1-6-12(15)8-7-9-18-13(10(2)3)14(16)17-11(4)5/h10-13H,6-9H2,1-5H3
InChIKeyMIBFOZTVNGSCIN-UHFFFAOYSA-N
MW278.43 g/mol
LogP4.22
Rot. Bonds9

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

propan-2-yl 2-(4-fluorohexylsulfanyl)-3-methylbutanoate (PubChem CID 87341533) has the molecular formula C14H27FO2S and a molecular weight of 278.43 g/mol. Its IUPAC name is propan-2-yl 2-(4-fluorohexylsulfanyl)-3-methylbutanoate.

Molecular Properties

Compound Namepropan-2-yl 2-(4-fluorohexylsulfanyl)-3-methylbutanoate
PubChem CID87341533
Molecular FormulaC14H27FO2S
Molecular Weight278.43 g/mol
Exact Mass278.17
IUPAC Namepropan-2-yl 2-(4-fluorohexylsulfanyl)-3-methylbutanoate
SMILESCCC(F)CCCSC(C(=O)OC(C)C)C(C)C
InChIInChI=1S/C14H27FO2S/c1-6-12(15)8-7-9-18-13(10(2)3)14(16)17-11(4)5/h10-13H,6-9H2,1-5H3
InChIKeyMIBFOZTVNGSCIN-UHFFFAOYSA-N
XLogP4.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.43
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze propan-2-yl 2-(4-fluorohexylsulfanyl)-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(4-fluorohexylsulfanyl)-3-methylbutanoate?
The IUPAC name of propan-2-yl 2-(4-fluorohexylsulfanyl)-3-methylbutanoate (CID 87341533) is propan-2-yl 2-(4-fluorohexylsulfanyl)-3-methylbutanoate.
What is the SMILES notation for propan-2-yl 2-(4-fluorohexylsulfanyl)-3-methylbutanoate?
The canonical SMILES for propan-2-yl 2-(4-fluorohexylsulfanyl)-3-methylbutanoate is CCC(F)CCCSC(C(=O)OC(C)C)C(C)C.
What is the InChIKey of propan-2-yl 2-(4-fluorohexylsulfanyl)-3-methylbutanoate?
The InChIKey is MIBFOZTVNGSCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27FO2S/c1-6-12(15)8-7-9-18-13(10(2)3)14(16)17-11(4)5/h10-13H,6-9H2,1-5H3.
What are the key properties of propan-2-yl 2-(4-fluorohexylsulfanyl)-3-methylbutanoate?
propan-2-yl 2-(4-fluorohexylsulfanyl)-3-methylbutanoate has a molecular weight of 278.43 g/mol, XLogP of 4.22, 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-fluorohexylsulfanyl)-3-methylbutanoate is sourced from PubChem (CID 87341533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).