methyl 2-(3,3,3-trifluoropropylsulfanyl)oct-7-enoate

C12H19F3O2S — CID 59378491

IUPACmethyl 2-(3,3,3-trifluoropropylsulfanyl)oct-7-enoate
SMILESC=CCCCCC(SCCC(F)(F)F)C(=O)OC
InChIInChI=1S/C12H19F3O2S/c1-3-4-5-6-7-10(11(16)17-2)18-9-8-12(13,14)15/h3,10H,1,4-9H2,2H3
InChIKeyNDYIWIMDFXHPON-UHFFFAOYSA-N
MW284.34 g/mol
LogP3.96
Rot. Bonds9

About methyl 2-(3,3,3-trifluoropropylsulfanyl)oct-7-enoate

methyl 2-(3,3,3-trifluoropropylsulfanyl)oct-7-enoate (PubChem CID 59378491) has the molecular formula C12H19F3O2S and a molecular weight of 284.34 g/mol. Its IUPAC name is methyl 2-(3,3,3-trifluoropropylsulfanyl)oct-7-enoate.

Molecular Properties

Compound Namemethyl 2-(3,3,3-trifluoropropylsulfanyl)oct-7-enoate
PubChem CID59378491
Molecular FormulaC12H19F3O2S
Molecular Weight284.34 g/mol
Exact Mass284.11
IUPAC Namemethyl 2-(3,3,3-trifluoropropylsulfanyl)oct-7-enoate
SMILESC=CCCCCC(SCCC(F)(F)F)C(=O)OC
InChIInChI=1S/C12H19F3O2S/c1-3-4-5-6-7-10(11(16)17-2)18-9-8-12(13,14)15/h3,10H,1,4-9H2,2H3
InChIKeyNDYIWIMDFXHPON-UHFFFAOYSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,3,3-trifluoropropylsulfanyl)oct-7-enoate?
The IUPAC name of methyl 2-(3,3,3-trifluoropropylsulfanyl)oct-7-enoate (CID 59378491) is methyl 2-(3,3,3-trifluoropropylsulfanyl)oct-7-enoate.
What is the SMILES notation for methyl 2-(3,3,3-trifluoropropylsulfanyl)oct-7-enoate?
The canonical SMILES for methyl 2-(3,3,3-trifluoropropylsulfanyl)oct-7-enoate is C=CCCCCC(SCCC(F)(F)F)C(=O)OC.
What is the InChIKey of methyl 2-(3,3,3-trifluoropropylsulfanyl)oct-7-enoate?
The InChIKey is NDYIWIMDFXHPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O2S/c1-3-4-5-6-7-10(11(16)17-2)18-9-8-12(13,14)15/h3,10H,1,4-9H2,2H3.
What are the key properties of methyl 2-(3,3,3-trifluoropropylsulfanyl)oct-7-enoate?
methyl 2-(3,3,3-trifluoropropylsulfanyl)oct-7-enoate has a molecular weight of 284.34 g/mol, XLogP of 3.96, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,3,3-trifluoropropylsulfanyl)oct-7-enoate is sourced from PubChem (CID 59378491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).