Qricucshjdxjpv-uhfffaoysa-

C7H9F3O3S — CID 21600539

IUPACmethyl 2-acetylsulfanyl-4,4,4-trifluorobutanoate
SMILESCC(=O)SC(CC(F)(F)F)C(=O)OC
InChIInChI=1S/C7H9F3O3S/c1-4(11)14-5(6(12)13-2)3-7(8,9)10/h5H,3H2,1-2H3
InChIKeyQRICUCSHJDXJPV-UHFFFAOYSA-N
MW230.21 g/mol
LogP2.10
Rot. Bonds5

About Qricucshjdxjpv-uhfffaoysa-

Qricucshjdxjpv-uhfffaoysa- (PubChem CID 21600539) has the molecular formula C7H9F3O3S and a molecular weight of 230.21 g/mol. Its IUPAC name is methyl 2-acetylsulfanyl-4,4,4-trifluorobutanoate.

Molecular Properties

Compound NameQricucshjdxjpv-uhfffaoysa-
PubChem CID21600539
Molecular FormulaC7H9F3O3S
Molecular Weight230.21 g/mol
Exact Mass230.02
IUPAC Namemethyl 2-acetylsulfanyl-4,4,4-trifluorobutanoate
SMILESCC(=O)SC(CC(F)(F)F)C(=O)OC
InChIInChI=1S/C7H9F3O3S/c1-4(11)14-5(6(12)13-2)3-7(8,9)10/h5H,3H2,1-2H3
InChIKeyQRICUCSHJDXJPV-UHFFFAOYSA-N
XLogP2.10
TPSA68.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms14
Complexity227

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.21
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-(methylthio)butanoate
CID 547907
Methyl 2-(methylthio)-butyrate
CID 560572
Methyl 4-(methylthio)butyrate
CID 65425
Ethyl 3-(trifluoromethylthio)propionate
CID 10584238
Methyl 4-(acetylsulfanyl)butanoate
CID 155168831
Ethyl 3-(2,2,2-trifluoroacetyl)sulfanylpropanoate
CID 10847034
methyl (2R)-2-methylsulfanylbutanoate
CID 6951722
Methyl 2-((trifluoromethyl)sulfanyl)propanoate
CID 101890168
Ethyl 3-butylsulfanyl-4,4,4-trifluorobutanoate
CID 14062055
Acetic acid 4-difluoromethylsulfanyl-butyl ester
CID 10262134
methyl (2R)-2-acetylsulfanyl-4,4,4-trifluorobutanoate
CID 11195574
2-Methylpropyl 2-acetylsulfanyl-4,4,4-trifluorobutanoate
CID 11219492

Frequently Asked Questions

What is the IUPAC name of Qricucshjdxjpv-uhfffaoysa-?
The IUPAC name of Qricucshjdxjpv-uhfffaoysa- (CID 21600539) is methyl 2-acetylsulfanyl-4,4,4-trifluorobutanoate.
What is the SMILES notation for Qricucshjdxjpv-uhfffaoysa-?
The canonical SMILES for Qricucshjdxjpv-uhfffaoysa- is CC(=O)SC(CC(F)(F)F)C(=O)OC.
What is the InChIKey of Qricucshjdxjpv-uhfffaoysa-?
The InChIKey is QRICUCSHJDXJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O3S/c1-4(11)14-5(6(12)13-2)3-7(8,9)10/h5H,3H2,1-2H3.
What are the key properties of Qricucshjdxjpv-uhfffaoysa-?
Qricucshjdxjpv-uhfffaoysa- has a molecular weight of 230.21 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Qricucshjdxjpv-uhfffaoysa- is sourced from PubChem (CID 21600539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).