ethyl 2,2-difluoro-3-hydroxy-5-methylsulfanylpentanoate

C8H14F2O3S — CID 62398991

IUPACethyl 2,2-difluoro-3-hydroxy-5-methylsulfanylpentanoate
SMILESCCOC(=O)C(F)(F)C(O)CCSC
InChIInChI=1S/C8H14F2O3S/c1-3-13-7(12)8(9,10)6(11)4-5-14-2/h6,11H,3-5H2,1-2H3
InChIKeyBABWTABBETWORL-UHFFFAOYSA-N
MW228.26 g/mol
LogP1.30
Rot. Bonds6

About ethyl 2,2-difluoro-3-hydroxy-5-methylsulfanylpentanoate

ethyl 2,2-difluoro-3-hydroxy-5-methylsulfanylpentanoate (PubChem CID 62398991) has the molecular formula C8H14F2O3S and a molecular weight of 228.26 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-hydroxy-5-methylsulfanylpentanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-hydroxy-5-methylsulfanylpentanoate
PubChem CID62398991
Molecular FormulaC8H14F2O3S
Molecular Weight228.26 g/mol
Exact Mass228.06
IUPAC Nameethyl 2,2-difluoro-3-hydroxy-5-methylsulfanylpentanoate
SMILESCCOC(=O)C(F)(F)C(O)CCSC
InChIInChI=1S/C8H14F2O3S/c1-3-13-7(12)8(9,10)6(11)4-5-14-2/h6,11H,3-5H2,1-2H3
InChIKeyBABWTABBETWORL-UHFFFAOYSA-N
XLogP1.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.26
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2,2-difluoro-3-hydroxy-5-methylsulfanylpentanoate 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

ethyl 2,2-difluoro-3-hydroxy-6-methylheptanoate
CID 154300187
ethyl 2,2-difluoro-3-hydroxy-5-(2-methoxypropan-2-yloxy)pentanoate
CID 143620723
ethyl (4R)-2,2-difluoro-3,4,5-trihydroxypentanoate
CID 143803967
ethyl 3-amino-2,2-difluoro-4-methylpentanoate
CID 165438541
ethyl 4-amino-2,2-difluoro-3-hydroxy-5-methylhexanoate
CID 14503329
diethyl 2,2,4,4-tetrafluoro-3-oxopentanedioate
CID 86616588
ethyl 2,2-difluoro-3-hydroxy-3-(oxan-4-yl)propanoate
CID 62396778
ethyl 3-amino-3-cyclopropyl-2,2-difluoropropanoate;hydrochloride
CID 119032090
ethyl 3-(4-tert-butylcyclohexyl)-2,2-difluoro-3-hydroxypropanoate
CID 104575915
ethyl acetate;methylsulfanylethane
CID 90948635
diethyl 2-fluoro-2-propan-2-ylpropanedioate
CID 88536481
ethyl (3S)-3-(dimethylamino)-3-ethoxy-2,2-difluoropropanoate
CID 86312455

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3-hydroxy-5-methylsulfanylpentanoate?
The IUPAC name of ethyl 2,2-difluoro-3-hydroxy-5-methylsulfanylpentanoate (CID 62398991) is ethyl 2,2-difluoro-3-hydroxy-5-methylsulfanylpentanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-hydroxy-5-methylsulfanylpentanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-hydroxy-5-methylsulfanylpentanoate is CCOC(=O)C(F)(F)C(O)CCSC.
What is the InChIKey of ethyl 2,2-difluoro-3-hydroxy-5-methylsulfanylpentanoate?
The InChIKey is BABWTABBETWORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F2O3S/c1-3-13-7(12)8(9,10)6(11)4-5-14-2/h6,11H,3-5H2,1-2H3.
What are the key properties of ethyl 2,2-difluoro-3-hydroxy-5-methylsulfanylpentanoate?
ethyl 2,2-difluoro-3-hydroxy-5-methylsulfanylpentanoate has a molecular weight of 228.26 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-3-hydroxy-5-methylsulfanylpentanoate is sourced from PubChem (CID 62398991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).