2-methylpropyl 2-(4,4-difluorohexylsulfanyl)-4-methylpentanoate

C16H30F2O2S — CID 87339974

IUPAC2-methylpropyl 2-(4,4-difluorohexylsulfanyl)-4-methylpentanoate
SMILESCCC(F)(F)CCCSC(CC(C)C)C(=O)OCC(C)C
InChIInChI=1S/C16H30F2O2S/c1-6-16(17,18)8-7-9-21-14(10-12(2)3)15(19)20-11-13(4)5/h12-14H,6-11H2,1-5H3
InChIKeyAOQLYBXGFCPHMP-UHFFFAOYSA-N
MW324.48 g/mol
LogP5.16
Rot. Bonds11

About 2-methylpropyl 2-(4,4-difluorohexylsulfanyl)-4-methylpentanoate

2-methylpropyl 2-(4,4-difluorohexylsulfanyl)-4-methylpentanoate (PubChem CID 87339974) has the molecular formula C16H30F2O2S and a molecular weight of 324.48 g/mol. Its IUPAC name is 2-methylpropyl 2-(4,4-difluorohexylsulfanyl)-4-methylpentanoate.

Molecular Properties

Compound Name2-methylpropyl 2-(4,4-difluorohexylsulfanyl)-4-methylpentanoate
PubChem CID87339974
Molecular FormulaC16H30F2O2S
Molecular Weight324.48 g/mol
Exact Mass324.19
IUPAC Name2-methylpropyl 2-(4,4-difluorohexylsulfanyl)-4-methylpentanoate
SMILESCCC(F)(F)CCCSC(CC(C)C)C(=O)OCC(C)C
InChIInChI=1S/C16H30F2O2S/c1-6-16(17,18)8-7-9-21-14(10-12(2)3)15(19)20-11-13(4)5/h12-14H,6-11H2,1-5H3
InChIKeyAOQLYBXGFCPHMP-UHFFFAOYSA-N
XLogP5.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.48
LogP ≤ 55.16
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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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(4,4-difluorohexylsulfanyl)-4-methylpentanoate?
The IUPAC name of 2-methylpropyl 2-(4,4-difluorohexylsulfanyl)-4-methylpentanoate (CID 87339974) is 2-methylpropyl 2-(4,4-difluorohexylsulfanyl)-4-methylpentanoate.
What is the SMILES notation for 2-methylpropyl 2-(4,4-difluorohexylsulfanyl)-4-methylpentanoate?
The canonical SMILES for 2-methylpropyl 2-(4,4-difluorohexylsulfanyl)-4-methylpentanoate is CCC(F)(F)CCCSC(CC(C)C)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-(4,4-difluorohexylsulfanyl)-4-methylpentanoate?
The InChIKey is AOQLYBXGFCPHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F2O2S/c1-6-16(17,18)8-7-9-21-14(10-12(2)3)15(19)20-11-13(4)5/h12-14H,6-11H2,1-5H3.
What are the key properties of 2-methylpropyl 2-(4,4-difluorohexylsulfanyl)-4-methylpentanoate?
2-methylpropyl 2-(4,4-difluorohexylsulfanyl)-4-methylpentanoate has a molecular weight of 324.48 g/mol, XLogP of 5.16, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(4,4-difluorohexylsulfanyl)-4-methylpentanoate is sourced from PubChem (CID 87339974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).