methyl 3-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoate

C10H15F5O2S — CID 87340510

IUPACmethyl 3-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoate
SMILESCOC(=O)C(SCCC(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C10H15F5O2S/c1-6(2)7(8(16)17-3)18-5-4-9(11,12)10(13,14)15/h6-7H,4-5H2,1-3H3
InChIKeyBCINHRVBSAELRM-UHFFFAOYSA-N
MW294.29 g/mol
LogP3.50
Rot. Bonds6

About methyl 3-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoate

methyl 3-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoate (PubChem CID 87340510) has the molecular formula C10H15F5O2S and a molecular weight of 294.29 g/mol. Its IUPAC name is methyl 3-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoate
PubChem CID87340510
Molecular FormulaC10H15F5O2S
Molecular Weight294.29 g/mol
Exact Mass294.07
IUPAC Namemethyl 3-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoate
SMILESCOC(=O)C(SCCC(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C10H15F5O2S/c1-6(2)7(8(16)17-3)18-5-4-9(11,12)10(13,14)15/h6-7H,4-5H2,1-3H3
InChIKeyBCINHRVBSAELRM-UHFFFAOYSA-N
XLogP3.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoate?
The IUPAC name of methyl 3-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoate (CID 87340510) is methyl 3-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoate.
What is the SMILES notation for methyl 3-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoate?
The canonical SMILES for methyl 3-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoate is COC(=O)C(SCCC(F)(F)C(F)(F)F)C(C)C.
What is the InChIKey of methyl 3-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoate?
The InChIKey is BCINHRVBSAELRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F5O2S/c1-6(2)7(8(16)17-3)18-5-4-9(11,12)10(13,14)15/h6-7H,4-5H2,1-3H3.
What are the key properties of methyl 3-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoate?
methyl 3-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoate has a molecular weight of 294.29 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoate is sourced from PubChem (CID 87340510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).