butyl 2-(3,3-difluoropropylsulfanyl)-3-methylbutanoate

C12H22F2O2S — CID 87340643

IUPACbutyl 2-(3,3-difluoropropylsulfanyl)-3-methylbutanoate
SMILESCCCCOC(=O)C(SCCC(F)F)C(C)C
InChIInChI=1S/C12H22F2O2S/c1-4-5-7-16-12(15)11(9(2)3)17-8-6-10(13)14/h9-11H,4-8H2,1-3H3
InChIKeyAHSNGXMNEPRUPM-UHFFFAOYSA-N
MW268.37 g/mol
LogP3.74
Rot. Bonds9

About butyl 2-(3,3-difluoropropylsulfanyl)-3-methylbutanoate

butyl 2-(3,3-difluoropropylsulfanyl)-3-methylbutanoate (PubChem CID 87340643) has the molecular formula C12H22F2O2S and a molecular weight of 268.37 g/mol. Its IUPAC name is butyl 2-(3,3-difluoropropylsulfanyl)-3-methylbutanoate.

Molecular Properties

Compound Namebutyl 2-(3,3-difluoropropylsulfanyl)-3-methylbutanoate
PubChem CID87340643
Molecular FormulaC12H22F2O2S
Molecular Weight268.37 g/mol
Exact Mass268.13
IUPAC Namebutyl 2-(3,3-difluoropropylsulfanyl)-3-methylbutanoate
SMILESCCCCOC(=O)C(SCCC(F)F)C(C)C
InChIInChI=1S/C12H22F2O2S/c1-4-5-7-16-12(15)11(9(2)3)17-8-6-10(13)14/h9-11H,4-8H2,1-3H3
InChIKeyAHSNGXMNEPRUPM-UHFFFAOYSA-N
XLogP3.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.37
LogP ≤ 53.74
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 butyl 2-(3,3-difluoropropylsulfanyl)-3-methylbutanoate?
The IUPAC name of butyl 2-(3,3-difluoropropylsulfanyl)-3-methylbutanoate (CID 87340643) is butyl 2-(3,3-difluoropropylsulfanyl)-3-methylbutanoate.
What is the SMILES notation for butyl 2-(3,3-difluoropropylsulfanyl)-3-methylbutanoate?
The canonical SMILES for butyl 2-(3,3-difluoropropylsulfanyl)-3-methylbutanoate is CCCCOC(=O)C(SCCC(F)F)C(C)C.
What is the InChIKey of butyl 2-(3,3-difluoropropylsulfanyl)-3-methylbutanoate?
The InChIKey is AHSNGXMNEPRUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F2O2S/c1-4-5-7-16-12(15)11(9(2)3)17-8-6-10(13)14/h9-11H,4-8H2,1-3H3.
What are the key properties of butyl 2-(3,3-difluoropropylsulfanyl)-3-methylbutanoate?
butyl 2-(3,3-difluoropropylsulfanyl)-3-methylbutanoate has a molecular weight of 268.37 g/mol, XLogP of 3.74, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(3,3-difluoropropylsulfanyl)-3-methylbutanoate is sourced from PubChem (CID 87340643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).