2-methylpropyl 4-methyl-2-(5,5,6,6,6-pentafluorohexylsulfanyl)pentanoate

C16H27F5O2S — CID 87339840

IUPAC2-methylpropyl 4-methyl-2-(5,5,6,6,6-pentafluorohexylsulfanyl)pentanoate
SMILESCC(C)COC(=O)C(CC(C)C)SCCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C16H27F5O2S/c1-11(2)9-13(14(22)23-10-12(3)4)24-8-6-5-7-15(17,18)16(19,20)21/h11-13H,5-10H2,1-4H3
InChIKeyXUWSWNZSNFSRHB-UHFFFAOYSA-N
MW378.45 g/mol
LogP5.70
Rot. Bonds11

About 2-methylpropyl 4-methyl-2-(5,5,6,6,6-pentafluorohexylsulfanyl)pentanoate

2-methylpropyl 4-methyl-2-(5,5,6,6,6-pentafluorohexylsulfanyl)pentanoate (PubChem CID 87339840) has the molecular formula C16H27F5O2S and a molecular weight of 378.45 g/mol. Its IUPAC name is 2-methylpropyl 4-methyl-2-(5,5,6,6,6-pentafluorohexylsulfanyl)pentanoate.

Molecular Properties

Compound Name2-methylpropyl 4-methyl-2-(5,5,6,6,6-pentafluorohexylsulfanyl)pentanoate
PubChem CID87339840
Molecular FormulaC16H27F5O2S
Molecular Weight378.45 g/mol
Exact Mass378.17
IUPAC Name2-methylpropyl 4-methyl-2-(5,5,6,6,6-pentafluorohexylsulfanyl)pentanoate
SMILESCC(C)COC(=O)C(CC(C)C)SCCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C16H27F5O2S/c1-11(2)9-13(14(22)23-10-12(3)4)24-8-6-5-7-15(17,18)16(19,20)21/h11-13H,5-10H2,1-4H3
InChIKeyXUWSWNZSNFSRHB-UHFFFAOYSA-N
XLogP5.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.45
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-methyl-2-(5,5,6,6,6-pentafluorohexylsulfanyl)pentanoate?
The IUPAC name of 2-methylpropyl 4-methyl-2-(5,5,6,6,6-pentafluorohexylsulfanyl)pentanoate (CID 87339840) is 2-methylpropyl 4-methyl-2-(5,5,6,6,6-pentafluorohexylsulfanyl)pentanoate.
What is the SMILES notation for 2-methylpropyl 4-methyl-2-(5,5,6,6,6-pentafluorohexylsulfanyl)pentanoate?
The canonical SMILES for 2-methylpropyl 4-methyl-2-(5,5,6,6,6-pentafluorohexylsulfanyl)pentanoate is CC(C)COC(=O)C(CC(C)C)SCCCCC(F)(F)C(F)(F)F.
What is the InChIKey of 2-methylpropyl 4-methyl-2-(5,5,6,6,6-pentafluorohexylsulfanyl)pentanoate?
The InChIKey is XUWSWNZSNFSRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F5O2S/c1-11(2)9-13(14(22)23-10-12(3)4)24-8-6-5-7-15(17,18)16(19,20)21/h11-13H,5-10H2,1-4H3.
What are the key properties of 2-methylpropyl 4-methyl-2-(5,5,6,6,6-pentafluorohexylsulfanyl)pentanoate?
2-methylpropyl 4-methyl-2-(5,5,6,6,6-pentafluorohexylsulfanyl)pentanoate has a molecular weight of 378.45 g/mol, XLogP of 5.70, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-methyl-2-(5,5,6,6,6-pentafluorohexylsulfanyl)pentanoate is sourced from PubChem (CID 87339840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).