methyl 2-(7,7,7-trifluoroheptylsulfanyl)pentanoate

C13H23F3O2S — CID 87340963

IUPACmethyl 2-(7,7,7-trifluoroheptylsulfanyl)pentanoate
SMILESCCCC(SCCCCCCC(F)(F)F)C(=O)OC
InChIInChI=1S/C13H23F3O2S/c1-3-8-11(12(17)18-2)19-10-7-5-4-6-9-13(14,15)16/h11H,3-10H2,1-2H3
InChIKeyCBROYXPURKSSFG-UHFFFAOYSA-N
MW300.39 g/mol
LogP4.57
Rot. Bonds10

About methyl 2-(7,7,7-trifluoroheptylsulfanyl)pentanoate

methyl 2-(7,7,7-trifluoroheptylsulfanyl)pentanoate (PubChem CID 87340963) has the molecular formula C13H23F3O2S and a molecular weight of 300.39 g/mol. Its IUPAC name is methyl 2-(7,7,7-trifluoroheptylsulfanyl)pentanoate.

Molecular Properties

Compound Namemethyl 2-(7,7,7-trifluoroheptylsulfanyl)pentanoate
PubChem CID87340963
Molecular FormulaC13H23F3O2S
Molecular Weight300.39 g/mol
Exact Mass300.14
IUPAC Namemethyl 2-(7,7,7-trifluoroheptylsulfanyl)pentanoate
SMILESCCCC(SCCCCCCC(F)(F)F)C(=O)OC
InChIInChI=1S/C13H23F3O2S/c1-3-8-11(12(17)18-2)19-10-7-5-4-6-9-13(14,15)16/h11H,3-10H2,1-2H3
InChIKeyCBROYXPURKSSFG-UHFFFAOYSA-N
XLogP4.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 54.57
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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Related Compounds

propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)pentanoate
CID 87341125
ethyl 2-(6,6,6-trifluorohexylsulfanyl)hexanoate
CID 87339931
methyl 2-(5,5-difluorohexylsulfanyl)hexanoate
CID 87341372
methyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)heptanoate
CID 87340550
methyl 2-(5,5-difluorohexylsulfanyl)heptanoate
CID 87342247
propyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate
CID 87339916
butyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate
CID 87342113
propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)hexanoate
CID 87342530
ethyl 2-(6,6-difluoroheptylsulfanyl)pentanoate
CID 87341093
ethyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
CID 87342162
methyl 2-(6-fluorohexylsulfanyl)heptanoate
CID 87342235
methyl 2-(4,4-difluoroheptylsulfanyl)heptanoate
CID 87340684

Frequently Asked Questions

What is the IUPAC name of methyl 2-(7,7,7-trifluoroheptylsulfanyl)pentanoate?
The IUPAC name of methyl 2-(7,7,7-trifluoroheptylsulfanyl)pentanoate (CID 87340963) is methyl 2-(7,7,7-trifluoroheptylsulfanyl)pentanoate.
What is the SMILES notation for methyl 2-(7,7,7-trifluoroheptylsulfanyl)pentanoate?
The canonical SMILES for methyl 2-(7,7,7-trifluoroheptylsulfanyl)pentanoate is CCCC(SCCCCCCC(F)(F)F)C(=O)OC.
What is the InChIKey of methyl 2-(7,7,7-trifluoroheptylsulfanyl)pentanoate?
The InChIKey is CBROYXPURKSSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3O2S/c1-3-8-11(12(17)18-2)19-10-7-5-4-6-9-13(14,15)16/h11H,3-10H2,1-2H3.
What are the key properties of methyl 2-(7,7,7-trifluoroheptylsulfanyl)pentanoate?
methyl 2-(7,7,7-trifluoroheptylsulfanyl)pentanoate has a molecular weight of 300.39 g/mol, XLogP of 4.57, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(7,7,7-trifluoroheptylsulfanyl)pentanoate is sourced from PubChem (CID 87340963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).