Methyl 2-(3,3,3-trifluoropropylsulfanyl)pentanoate

C9H15F3O2S — CID 87339985

IUPACmethyl 2-(3,3,3-trifluoropropylsulfanyl)pentanoate
SMILESCCCC(C(=O)OC)SCCC(F)(F)F
InChIInChI=1S/C9H15F3O2S/c1-3-4-7(8(13)14-2)15-6-5-9(10,11)12/h7H,3-6H2,1-2H3
InChIKeyAEWKNUBKHLDBQN-UHFFFAOYSA-N
MW244.28 g/mol
LogP3.60
Rot. Bonds7

About Methyl 2-(3,3,3-trifluoropropylsulfanyl)pentanoate

Methyl 2-(3,3,3-trifluoropropylsulfanyl)pentanoate (PubChem CID 87339985) has the molecular formula C9H15F3O2S and a molecular weight of 244.28 g/mol. Its IUPAC name is methyl 2-(3,3,3-trifluoropropylsulfanyl)pentanoate.

Molecular Properties

Compound NameMethyl 2-(3,3,3-trifluoropropylsulfanyl)pentanoate
PubChem CID87339985
Molecular FormulaC9H15F3O2S
Molecular Weight244.28 g/mol
Exact Mass244.07
IUPAC Namemethyl 2-(3,3,3-trifluoropropylsulfanyl)pentanoate
SMILESCCCC(C(=O)OC)SCCC(F)(F)F
InChIInChI=1S/C9H15F3O2S/c1-3-4-7(8(13)14-2)15-6-5-9(10,11)12/h7H,3-6H2,1-2H3
InChIKeyAEWKNUBKHLDBQN-UHFFFAOYSA-N
XLogP3.60
TPSA51.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms15
Complexity194

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze Methyl 2-(3,3,3-trifluoropropylsulfanyl)pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 4-(methylsulfanyl)pentanoate
CID 131138398
5-(Trifluoromethylsulfanyl)pentyl acetate
CID 118612419
6-(Trifluoromethylthio)hexanoic acid ethyl ester
CID 122376065
Ethyl 3-butylsulfanyl-4,4,4-trifluorobutanoate
CID 14062055
Diethyl 3-trifluoromethyl-2-thiahexane-1,6-dioate
CID 129877416
methyl (2R)-2-acetylsulfanyl-4,4,4-trifluorobutanoate
CID 11195574
Qricucshjdxjpv-uhfffaoysa-
CID 21600539
Dimethyl 2-(trifluoromethylsulfanyl)pentanedioate
CID 132505524
Methyl 5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfanyl)hexanoate
CID 57425792
Methyl 5,5,5-trifluoro-2-(3,3,3-trifluoropropylsulfonyl)pentanoate
CID 57425796
Methyl 5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfinyl)hexanoate
CID 57788367
Methyl 5,5,5-trifluoro-2-(3,3,4,4,4-pentafluorobutylsulfonyl)pentanoate
CID 57788374

Frequently Asked Questions

What is the IUPAC name of Methyl 2-(3,3,3-trifluoropropylsulfanyl)pentanoate?
The IUPAC name of Methyl 2-(3,3,3-trifluoropropylsulfanyl)pentanoate (CID 87339985) is methyl 2-(3,3,3-trifluoropropylsulfanyl)pentanoate.
What is the SMILES notation for Methyl 2-(3,3,3-trifluoropropylsulfanyl)pentanoate?
The canonical SMILES for Methyl 2-(3,3,3-trifluoropropylsulfanyl)pentanoate is CCCC(C(=O)OC)SCCC(F)(F)F.
What is the InChIKey of Methyl 2-(3,3,3-trifluoropropylsulfanyl)pentanoate?
The InChIKey is AEWKNUBKHLDBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O2S/c1-3-4-7(8(13)14-2)15-6-5-9(10,11)12/h7H,3-6H2,1-2H3.
What are the key properties of Methyl 2-(3,3,3-trifluoropropylsulfanyl)pentanoate?
Methyl 2-(3,3,3-trifluoropropylsulfanyl)pentanoate has a molecular weight of 244.28 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 2-(3,3,3-trifluoropropylsulfanyl)pentanoate is sourced from PubChem (CID 87339985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).