methyl 2,2-difluoro-3-(thian-4-yl)propanoate

C9H14F2O2S — CID 105481987

IUPACmethyl 2,2-difluoro-3-(thian-4-yl)propanoate
SMILESCOC(=O)C(F)(F)CC1CCSCC1
InChIInChI=1S/C9H14F2O2S/c1-13-8(12)9(10,11)6-7-2-4-14-5-3-7/h7H,2-6H2,1H3
InChIKeyMUHUINRUERHYJH-UHFFFAOYSA-N
MW224.27 g/mol
LogP2.33
Rot. Bonds3

About methyl 2,2-difluoro-3-(thian-4-yl)propanoate

methyl 2,2-difluoro-3-(thian-4-yl)propanoate (PubChem CID 105481987) has the molecular formula C9H14F2O2S and a molecular weight of 224.27 g/mol. Its IUPAC name is methyl 2,2-difluoro-3-(thian-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 2,2-difluoro-3-(thian-4-yl)propanoate
PubChem CID105481987
Molecular FormulaC9H14F2O2S
Molecular Weight224.27 g/mol
Exact Mass224.07
IUPAC Namemethyl 2,2-difluoro-3-(thian-4-yl)propanoate
SMILESCOC(=O)C(F)(F)CC1CCSCC1
InChIInChI=1S/C9H14F2O2S/c1-13-8(12)9(10,11)6-7-2-4-14-5-3-7/h7H,2-6H2,1H3
InChIKeyMUHUINRUERHYJH-UHFFFAOYSA-N
XLogP2.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.27
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 5,5,6,6,6-pentafluoro-2-methyl-2-(3,3,3-trifluoropropylsulfanyl)hexanoate
CID 57788399
Methyl 5,5,6,6,6-pentafluoro-2-methyl-2-(3,3,3-trifluoropropylsulfinyl)hexanoate
CID 57788419
Methyl 2-(7,7-difluoroheptylsulfanyl)-4-methylpentanoate
CID 87339668
Methyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate
CID 87339786
Methyl 2-(4,4-difluorohexylsulfanyl)-4-methylpentanoate
CID 87339938
Methyl 4-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)pentanoate
CID 87339969
Methyl 2-(5,5-difluoroheptylsulfanyl)-4-methylpentanoate
CID 87340071
Methyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-4-methylpentanoate
CID 87340137
Methyl 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoate
CID 87340204
Methyl 2-(5,5-difluorohexylsulfanyl)-4-methylpentanoate
CID 87340306
Methyl 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoate
CID 87340383
Methyl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate
CID 87340410

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-difluoro-3-(thian-4-yl)propanoate?
The IUPAC name of methyl 2,2-difluoro-3-(thian-4-yl)propanoate (CID 105481987) is methyl 2,2-difluoro-3-(thian-4-yl)propanoate.
What is the SMILES notation for methyl 2,2-difluoro-3-(thian-4-yl)propanoate?
The canonical SMILES for methyl 2,2-difluoro-3-(thian-4-yl)propanoate is COC(=O)C(F)(F)CC1CCSCC1.
What is the InChIKey of methyl 2,2-difluoro-3-(thian-4-yl)propanoate?
The InChIKey is MUHUINRUERHYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2O2S/c1-13-8(12)9(10,11)6-7-2-4-14-5-3-7/h7H,2-6H2,1H3.
What are the key properties of methyl 2,2-difluoro-3-(thian-4-yl)propanoate?
methyl 2,2-difluoro-3-(thian-4-yl)propanoate has a molecular weight of 224.27 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-difluoro-3-(thian-4-yl)propanoate is sourced from PubChem (CID 105481987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).