methyl 2-[difluoro(methylsulfanyl)methyl]hexanoate

C9H16F2O2S — CID 15503503

IUPACmethyl 2-[difluoro(methylsulfanyl)methyl]hexanoate
SMILESCCCCC(C(=O)OC)C(F)(F)SC
InChIInChI=1S/C9H16F2O2S/c1-4-5-6-7(8(12)13-2)9(10,11)14-3/h7H,4-6H2,1-3H3
InChIKeyLMYYSENNHLDATJ-UHFFFAOYSA-N
MW226.29 g/mol
LogP2.92
Rot. Bonds6

About methyl 2-[difluoro(methylsulfanyl)methyl]hexanoate

methyl 2-[difluoro(methylsulfanyl)methyl]hexanoate (PubChem CID 15503503) has the molecular formula C9H16F2O2S and a molecular weight of 226.29 g/mol. Its IUPAC name is methyl 2-[difluoro(methylsulfanyl)methyl]hexanoate.

Molecular Properties

Compound Namemethyl 2-[difluoro(methylsulfanyl)methyl]hexanoate
PubChem CID15503503
Molecular FormulaC9H16F2O2S
Molecular Weight226.29 g/mol
Exact Mass226.08
IUPAC Namemethyl 2-[difluoro(methylsulfanyl)methyl]hexanoate
SMILESCCCCC(C(=O)OC)C(F)(F)SC
InChIInChI=1S/C9H16F2O2S/c1-4-5-6-7(8(12)13-2)9(10,11)14-3/h7H,4-6H2,1-3H3
InChIKeyLMYYSENNHLDATJ-UHFFFAOYSA-N
XLogP2.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.29
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-[difluoro(methylsulfanyl)methyl]hexanoate 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 6-(difluoromethylsulfanyl)hexanoate
CID 162538865
Methyl 3,3,4,4,5,5,5-heptafluoro-2-(2-methylsulfanyl-2-oxoethyl)pentanoate
CID 20510803
Methyl 5,5,6,6,6-pentafluoro-2-methyl-2-(3,3,3-trifluoropropylsulfanyl)hexanoate
CID 57788399
Methyl 2-(7,7-difluoroheptylsulfanyl)-4-methylpentanoate
CID 87339668
Ethyl 2-(6,6-difluorohexylsulfanyl)-4-methylpentanoate
CID 87339695
Methyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate
CID 87339786
Methyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate
CID 87339841
Methyl 3-methyl-2-(6,6,6-trifluorohexylsulfanyl)butanoate
CID 87339878
Methyl 2-(4-fluorohexylsulfanyl)-4-methylpentanoate
CID 87339887
Methyl 2-(4,4-difluorohexylsulfanyl)-4-methylpentanoate
CID 87339938
Methyl 4-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)pentanoate
CID 87339969
2-Methylpropyl 2-(4,4-difluorohexylsulfanyl)-4-methylpentanoate
CID 87339974

Frequently Asked Questions

What is the IUPAC name of methyl 2-[difluoro(methylsulfanyl)methyl]hexanoate?
The IUPAC name of methyl 2-[difluoro(methylsulfanyl)methyl]hexanoate (CID 15503503) is methyl 2-[difluoro(methylsulfanyl)methyl]hexanoate.
What is the SMILES notation for methyl 2-[difluoro(methylsulfanyl)methyl]hexanoate?
The canonical SMILES for methyl 2-[difluoro(methylsulfanyl)methyl]hexanoate is CCCCC(C(=O)OC)C(F)(F)SC.
What is the InChIKey of methyl 2-[difluoro(methylsulfanyl)methyl]hexanoate?
The InChIKey is LMYYSENNHLDATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2O2S/c1-4-5-6-7(8(12)13-2)9(10,11)14-3/h7H,4-6H2,1-3H3.
What are the key properties of methyl 2-[difluoro(methylsulfanyl)methyl]hexanoate?
methyl 2-[difluoro(methylsulfanyl)methyl]hexanoate has a molecular weight of 226.29 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[difluoro(methylsulfanyl)methyl]hexanoate is sourced from PubChem (CID 15503503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).