methyl 2-(5,5,5-trifluoropentylsulfanyl)acetate

C8H13F3O2S — CID 123894858

IUPACmethyl 2-(5,5,5-trifluoropentylsulfanyl)acetate
SMILESCOC(=O)CSCCCCC(F)(F)F
InChIInChI=1S/C8H13F3O2S/c1-13-7(12)6-14-5-3-2-4-8(9,10)11/h2-6H2,1H3
InChIKeyQNGJOPIBHGKMEZ-UHFFFAOYSA-N
MW230.25 g/mol
LogP2.63
Rot. Bonds6

About methyl 2-(5,5,5-trifluoropentylsulfanyl)acetate

methyl 2-(5,5,5-trifluoropentylsulfanyl)acetate (PubChem CID 123894858) has the molecular formula C8H13F3O2S and a molecular weight of 230.25 g/mol. Its IUPAC name is methyl 2-(5,5,5-trifluoropentylsulfanyl)acetate.

Molecular Properties

Compound Namemethyl 2-(5,5,5-trifluoropentylsulfanyl)acetate
PubChem CID123894858
Molecular FormulaC8H13F3O2S
Molecular Weight230.25 g/mol
Exact Mass230.06
IUPAC Namemethyl 2-(5,5,5-trifluoropentylsulfanyl)acetate
SMILESCOC(=O)CSCCCCC(F)(F)F
InChIInChI=1S/C8H13F3O2S/c1-13-7(12)6-14-5-3-2-4-8(9,10)11/h2-6H2,1H3
InChIKeyQNGJOPIBHGKMEZ-UHFFFAOYSA-N
XLogP2.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.25
LogP ≤ 52.63
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

Ethyl 3-(2,2,2-trifluoroacetyl)sulfanylpropanoate
CID 10847034
3-(Methylthio)propyl 2,2,2-trifluoroacetate
CID 23019448
5-(Trifluoromethylsulfanyl)pentyl acetate
CID 118612419
Ethyl 2-(1,1,1-trifluoropropan-2-ylsulfanyl)acetate
CID 134832826
methyl (2R)-2-acetylsulfanyl-4,4,4-trifluorobutanoate
CID 11195574
Jmthefbpqgaptf-uhfffaoysa-
CID 15852188
Qricucshjdxjpv-uhfffaoysa-
CID 21600539
Ethyl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetate
CID 13250827
Methyl 3-(ethylsulfanyl)-2,2,3,3-tetrafluoropropanoate
CID 13530943
Methyl 3,3,3-trifluoro-2-[(2-methoxy-2-oxoethyl)sulfanylmethyl]propanoate
CID 18434567
5-(Perfluorohexyl)-3-thia-pentanol Acetate
CID 20397536
2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecylsulfanyl)ethyl acetate
CID 20397541

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5,5,5-trifluoropentylsulfanyl)acetate?
The IUPAC name of methyl 2-(5,5,5-trifluoropentylsulfanyl)acetate (CID 123894858) is methyl 2-(5,5,5-trifluoropentylsulfanyl)acetate.
What is the SMILES notation for methyl 2-(5,5,5-trifluoropentylsulfanyl)acetate?
The canonical SMILES for methyl 2-(5,5,5-trifluoropentylsulfanyl)acetate is COC(=O)CSCCCCC(F)(F)F.
What is the InChIKey of methyl 2-(5,5,5-trifluoropentylsulfanyl)acetate?
The InChIKey is QNGJOPIBHGKMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O2S/c1-13-7(12)6-14-5-3-2-4-8(9,10)11/h2-6H2,1H3.
What are the key properties of methyl 2-(5,5,5-trifluoropentylsulfanyl)acetate?
methyl 2-(5,5,5-trifluoropentylsulfanyl)acetate has a molecular weight of 230.25 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5,5,5-trifluoropentylsulfanyl)acetate is sourced from PubChem (CID 123894858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).