(2,3,4,5,6-pentafluorophenyl) 3-acetylsulfanyl-2-methylpropanoate

C12H9F5O3S — CID 71323817

IUPAC(2,3,4,5,6-pentafluorophenyl) 3-acetylsulfanyl-2-methylpropanoate
SMILESCC(=O)SCC(C)C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H9F5O3S/c1-4(3-21-5(2)18)12(19)20-11-9(16)7(14)6(13)8(15)10(11)17/h4H,3H2,1-2H3
InChIKeyGETVHDYPPNAMSQ-UHFFFAOYSA-N
MW328.26 g/mol
LogP3.20
Rot. Bonds4

About (2,3,4,5,6-pentafluorophenyl) 3-acetylsulfanyl-2-methylpropanoate

(2,3,4,5,6-pentafluorophenyl) 3-acetylsulfanyl-2-methylpropanoate (PubChem CID 71323817) has the molecular formula C12H9F5O3S and a molecular weight of 328.26 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 3-acetylsulfanyl-2-methylpropanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 3-acetylsulfanyl-2-methylpropanoate
PubChem CID71323817
Molecular FormulaC12H9F5O3S
Molecular Weight328.26 g/mol
Exact Mass328.02
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 3-acetylsulfanyl-2-methylpropanoate
SMILESCC(=O)SCC(C)C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H9F5O3S/c1-4(3-21-5(2)18)12(19)20-11-9(16)7(14)6(13)8(15)10(11)17/h4H,3H2,1-2H3
InChIKeyGETVHDYPPNAMSQ-UHFFFAOYSA-N
XLogP3.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.26
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(2,3,4,5,6-pentafluorophenyl) 4-amino-2-methylbutanoate
CID 88576361
(2,3,4,5,6-pentafluorophenyl) 2-hydroxypropanoate
CID 117051226
(3-acetylsulfanyl-2-methylpropanoyl)oxymethanesulfonic acid
CID 54535133
S-(2-methyl-3-oxobutyl) ethanethioate;molecular iodine
CID 161490913
bis(2,3,4,5,6-pentafluorophenyl) 2-ethylpropanedioate
CID 130209958
ethyl 3-acetylsulfanyl-2-methylpropanoate;ethyl 2-methylprop-2-enoate
CID 160770913
bis(2,3,4,5,6-pentafluorophenyl) 2-propylpropanedioate
CID 130210024
S-(3,3,3-trifluoro-2-hydroxypropyl) ethanethioate
CID 126847710
(2,3,4,5,6-pentafluorophenyl) 2-ethyl-3,3-dimethylbutanoate
CID 163990899
(4-methyloxan-4-yl) 3-acetylsulfanyl-2-methylpropanoate
CID 138520069
1-O-(2-methoxyethyl) 5-O-(2,3,4,5,6-pentafluorophenyl) 2-ethyl-2,4-dimethylpentanedioate
CID 118260614
(2,3,4,5,6-pentafluorophenyl) (2S)-2-amino-3-phenylpropanoate
CID 87471483

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-acetylsulfanyl-2-methylpropanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-acetylsulfanyl-2-methylpropanoate (CID 71323817) is (2,3,4,5,6-pentafluorophenyl) 3-acetylsulfanyl-2-methylpropanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 3-acetylsulfanyl-2-methylpropanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 3-acetylsulfanyl-2-methylpropanoate is CC(=O)SCC(C)C(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 3-acetylsulfanyl-2-methylpropanoate?
The InChIKey is GETVHDYPPNAMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F5O3S/c1-4(3-21-5(2)18)12(19)20-11-9(16)7(14)6(13)8(15)10(11)17/h4H,3H2,1-2H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 3-acetylsulfanyl-2-methylpropanoate?
(2,3,4,5,6-pentafluorophenyl) 3-acetylsulfanyl-2-methylpropanoate has a molecular weight of 328.26 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 3-acetylsulfanyl-2-methylpropanoate is sourced from PubChem (CID 71323817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).