methyl 2,2-difluoro-2-(thian-4-yl)acetate

C8H12F2O2S — CID 105464004

IUPACmethyl 2,2-difluoro-2-(thian-4-yl)acetate
SMILESCOC(=O)C(F)(F)C1CCSCC1
InChIInChI=1S/C8H12F2O2S/c1-12-7(11)8(9,10)6-2-4-13-5-3-6/h6H,2-5H2,1H3
InChIKeyYQXBKNKJSRAUOU-UHFFFAOYSA-N
MW210.24 g/mol
LogP1.94
Rot. Bonds2

About methyl 2,2-difluoro-2-(thian-4-yl)acetate

methyl 2,2-difluoro-2-(thian-4-yl)acetate (PubChem CID 105464004) has the molecular formula C8H12F2O2S and a molecular weight of 210.24 g/mol. Its IUPAC name is methyl 2,2-difluoro-2-(thian-4-yl)acetate.

Molecular Properties

Compound Namemethyl 2,2-difluoro-2-(thian-4-yl)acetate
PubChem CID105464004
Molecular FormulaC8H12F2O2S
Molecular Weight210.24 g/mol
Exact Mass210.05
IUPAC Namemethyl 2,2-difluoro-2-(thian-4-yl)acetate
SMILESCOC(=O)C(F)(F)C1CCSCC1
InChIInChI=1S/C8H12F2O2S/c1-12-7(11)8(9,10)6-2-4-13-5-3-6/h6H,2-5H2,1H3
InChIKeyYQXBKNKJSRAUOU-UHFFFAOYSA-N
XLogP1.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(Ethylthiocarbonyl)-4,4,5,5,5-pentafluoropentanoic acid ethyl ester
CID 101355877
Methyl 2-(1,3-dithian-2-ylmethyl)-3,3,3-trifluoropropanoate
CID 162409628
Methyl 2-(7,7-difluoroheptylsulfanyl)-4-methylpentanoate
CID 87339668
Methyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate
CID 87339786
Methyl 3-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoate
CID 87339793
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-(4,4-difluorohexylsulfanyl)-4-methylpentanoate
CID 87339938
Methyl 4-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)pentanoate
CID 87339969
Methyl 2-(3,3,3-trifluoropropylsulfanyl)pentanoate
CID 87339985
Methyl 3-methyl-2-(3,3,3-trifluoropropylsulfanyl)butanoate
CID 87339990
Butyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate
CID 87340033

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-difluoro-2-(thian-4-yl)acetate?
The IUPAC name of methyl 2,2-difluoro-2-(thian-4-yl)acetate (CID 105464004) is methyl 2,2-difluoro-2-(thian-4-yl)acetate.
What is the SMILES notation for methyl 2,2-difluoro-2-(thian-4-yl)acetate?
The canonical SMILES for methyl 2,2-difluoro-2-(thian-4-yl)acetate is COC(=O)C(F)(F)C1CCSCC1.
What is the InChIKey of methyl 2,2-difluoro-2-(thian-4-yl)acetate?
The InChIKey is YQXBKNKJSRAUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O2S/c1-12-7(11)8(9,10)6-2-4-13-5-3-6/h6H,2-5H2,1H3.
What are the key properties of methyl 2,2-difluoro-2-(thian-4-yl)acetate?
methyl 2,2-difluoro-2-(thian-4-yl)acetate has a molecular weight of 210.24 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-difluoro-2-(thian-4-yl)acetate is sourced from PubChem (CID 105464004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).