methyl 4,4-difluoro-3-(3-methylbutyl)thiane-3-carboxylate

C12H20F2O2S — CID 84807909

IUPACmethyl 4,4-difluoro-3-(3-methylbutyl)thiane-3-carboxylate
SMILESCOC(=O)C1(CCC(C)C)CSCCC1(F)F
InChIInChI=1S/C12H20F2O2S/c1-9(2)4-5-11(10(15)16-3)8-17-7-6-12(11,13)14/h9H,4-8H2,1-3H3
InChIKeyFYMHAILOCFNMDU-UHFFFAOYSA-N
MW266.35 g/mol
LogP3.35
Rot. Bonds4

About methyl 4,4-difluoro-3-(3-methylbutyl)thiane-3-carboxylate

methyl 4,4-difluoro-3-(3-methylbutyl)thiane-3-carboxylate (PubChem CID 84807909) has the molecular formula C12H20F2O2S and a molecular weight of 266.35 g/mol. Its IUPAC name is methyl 4,4-difluoro-3-(3-methylbutyl)thiane-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,4-difluoro-3-(3-methylbutyl)thiane-3-carboxylate
PubChem CID84807909
Molecular FormulaC12H20F2O2S
Molecular Weight266.35 g/mol
Exact Mass266.12
IUPAC Namemethyl 4,4-difluoro-3-(3-methylbutyl)thiane-3-carboxylate
SMILESCOC(=O)C1(CCC(C)C)CSCCC1(F)F
InChIInChI=1S/C12H20F2O2S/c1-9(2)4-5-11(10(15)16-3)8-17-7-6-12(11,13)14/h9H,4-8H2,1-3H3
InChIKeyFYMHAILOCFNMDU-UHFFFAOYSA-N
XLogP3.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 1-(tert-butylsulfanylmethyl)-4,4-difluorocyclohexane-1-carboxylate
CID 58814859
Methyl 1-[(1-fluoro-2-methylpropan-2-yl)sulfanylmethyl]cyclohexane-1-carboxylate
CID 58815103
Methyl 2,6,6-trimethyl-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfanyl)heptanoate
CID 145518284
Methyl 2,6-dimethyl-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfanyl)heptanoate
CID 145518285
Methyl 5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfanyl)octanoate
CID 145518290
Methyl 5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfanyl)heptanoate
CID 145518303
Methyl 6,6-dimethyl-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfanyl)heptanoate
CID 145518306
Methyl 2-fluoro-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfanyl)heptanoate
CID 145518307
Methyl 2-methyl-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfanyl)octanoate
CID 145518314
Methyl 6-methyl-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfanyl)heptanoate
CID 145518319
Methyl 2-(4,4-difluorocyclohexyl)-2-(3,3,3-trifluoropropylsulfanyl)acetate
CID 145543739
Methyl 3-ethyl-4,4-difluorothiane-3-carboxylate
CID 84789720

Frequently Asked Questions

What is the IUPAC name of methyl 4,4-difluoro-3-(3-methylbutyl)thiane-3-carboxylate?
The IUPAC name of methyl 4,4-difluoro-3-(3-methylbutyl)thiane-3-carboxylate (CID 84807909) is methyl 4,4-difluoro-3-(3-methylbutyl)thiane-3-carboxylate.
What is the SMILES notation for methyl 4,4-difluoro-3-(3-methylbutyl)thiane-3-carboxylate?
The canonical SMILES for methyl 4,4-difluoro-3-(3-methylbutyl)thiane-3-carboxylate is COC(=O)C1(CCC(C)C)CSCCC1(F)F.
What is the InChIKey of methyl 4,4-difluoro-3-(3-methylbutyl)thiane-3-carboxylate?
The InChIKey is FYMHAILOCFNMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2O2S/c1-9(2)4-5-11(10(15)16-3)8-17-7-6-12(11,13)14/h9H,4-8H2,1-3H3.
What are the key properties of methyl 4,4-difluoro-3-(3-methylbutyl)thiane-3-carboxylate?
methyl 4,4-difluoro-3-(3-methylbutyl)thiane-3-carboxylate has a molecular weight of 266.35 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-difluoro-3-(3-methylbutyl)thiane-3-carboxylate is sourced from PubChem (CID 84807909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).