propyl 2-(5,5-difluorohexylsulfanyl)-3-methylbutanoate

C14H26F2O2S — CID 87340375

IUPACpropyl 2-(5,5-difluorohexylsulfanyl)-3-methylbutanoate
SMILESCCCOC(=O)C(SCCCCC(C)(F)F)C(C)C
InChIInChI=1S/C14H26F2O2S/c1-5-9-18-13(17)12(11(2)3)19-10-7-6-8-14(4,15)16/h11-12H,5-10H2,1-4H3
InChIKeyBRSSLCXUWZJBMK-UHFFFAOYSA-N
MW296.42 g/mol
LogP4.52
Rot. Bonds10

About propyl 2-(5,5-difluorohexylsulfanyl)-3-methylbutanoate

propyl 2-(5,5-difluorohexylsulfanyl)-3-methylbutanoate (PubChem CID 87340375) has the molecular formula C14H26F2O2S and a molecular weight of 296.42 g/mol. Its IUPAC name is propyl 2-(5,5-difluorohexylsulfanyl)-3-methylbutanoate.

Molecular Properties

Compound Namepropyl 2-(5,5-difluorohexylsulfanyl)-3-methylbutanoate
PubChem CID87340375
Molecular FormulaC14H26F2O2S
Molecular Weight296.42 g/mol
Exact Mass296.16
IUPAC Namepropyl 2-(5,5-difluorohexylsulfanyl)-3-methylbutanoate
SMILESCCCOC(=O)C(SCCCCC(C)(F)F)C(C)C
InChIInChI=1S/C14H26F2O2S/c1-5-9-18-13(17)12(11(2)3)19-10-7-6-8-14(4,15)16/h11-12H,5-10H2,1-4H3
InChIKeyBRSSLCXUWZJBMK-UHFFFAOYSA-N
XLogP4.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 54.52
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 propyl 2-(5,5-difluorohexylsulfanyl)-3-methylbutanoate?
The IUPAC name of propyl 2-(5,5-difluorohexylsulfanyl)-3-methylbutanoate (CID 87340375) is propyl 2-(5,5-difluorohexylsulfanyl)-3-methylbutanoate.
What is the SMILES notation for propyl 2-(5,5-difluorohexylsulfanyl)-3-methylbutanoate?
The canonical SMILES for propyl 2-(5,5-difluorohexylsulfanyl)-3-methylbutanoate is CCCOC(=O)C(SCCCCC(C)(F)F)C(C)C.
What is the InChIKey of propyl 2-(5,5-difluorohexylsulfanyl)-3-methylbutanoate?
The InChIKey is BRSSLCXUWZJBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F2O2S/c1-5-9-18-13(17)12(11(2)3)19-10-7-6-8-14(4,15)16/h11-12H,5-10H2,1-4H3.
What are the key properties of propyl 2-(5,5-difluorohexylsulfanyl)-3-methylbutanoate?
propyl 2-(5,5-difluorohexylsulfanyl)-3-methylbutanoate has a molecular weight of 296.42 g/mol, XLogP of 4.52, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(5,5-difluorohexylsulfanyl)-3-methylbutanoate is sourced from PubChem (CID 87340375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).