methyl 2-(4,4,4-trifluorobutylsulfanyl)pentanoate

C10H17F3O2S — CID 87341299

IUPACmethyl 2-(4,4,4-trifluorobutylsulfanyl)pentanoate
SMILESCCCC(SCCCC(F)(F)F)C(=O)OC
InChIInChI=1S/C10H17F3O2S/c1-3-5-8(9(14)15-2)16-7-4-6-10(11,12)13/h8H,3-7H2,1-2H3
InChIKeyQLVUCUJXVCWCLH-UHFFFAOYSA-N
MW258.30 g/mol
LogP3.40
Rot. Bonds7

About methyl 2-(4,4,4-trifluorobutylsulfanyl)pentanoate

methyl 2-(4,4,4-trifluorobutylsulfanyl)pentanoate (PubChem CID 87341299) has the molecular formula C10H17F3O2S and a molecular weight of 258.30 g/mol. Its IUPAC name is methyl 2-(4,4,4-trifluorobutylsulfanyl)pentanoate.

Molecular Properties

Compound Namemethyl 2-(4,4,4-trifluorobutylsulfanyl)pentanoate
PubChem CID87341299
Molecular FormulaC10H17F3O2S
Molecular Weight258.30 g/mol
Exact Mass258.09
IUPAC Namemethyl 2-(4,4,4-trifluorobutylsulfanyl)pentanoate
SMILESCCCC(SCCCC(F)(F)F)C(=O)OC
InChIInChI=1S/C10H17F3O2S/c1-3-5-8(9(14)15-2)16-7-4-6-10(11,12)13/h8H,3-7H2,1-2H3
InChIKeyQLVUCUJXVCWCLH-UHFFFAOYSA-N
XLogP3.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 53.40
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 methyl 2-(4,4,4-trifluorobutylsulfanyl)pentanoate?
The IUPAC name of methyl 2-(4,4,4-trifluorobutylsulfanyl)pentanoate (CID 87341299) is methyl 2-(4,4,4-trifluorobutylsulfanyl)pentanoate.
What is the SMILES notation for methyl 2-(4,4,4-trifluorobutylsulfanyl)pentanoate?
The canonical SMILES for methyl 2-(4,4,4-trifluorobutylsulfanyl)pentanoate is CCCC(SCCCC(F)(F)F)C(=O)OC.
What is the InChIKey of methyl 2-(4,4,4-trifluorobutylsulfanyl)pentanoate?
The InChIKey is QLVUCUJXVCWCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3O2S/c1-3-5-8(9(14)15-2)16-7-4-6-10(11,12)13/h8H,3-7H2,1-2H3.
What are the key properties of methyl 2-(4,4,4-trifluorobutylsulfanyl)pentanoate?
methyl 2-(4,4,4-trifluorobutylsulfanyl)pentanoate has a molecular weight of 258.30 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4,4,4-trifluorobutylsulfanyl)pentanoate is sourced from PubChem (CID 87341299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).