methyl 3,3-difluoro-4-(2-methylpropyl)thiane-4-carboxylate

C11H18F2O2S — CID 84804265

IUPACmethyl 3,3-difluoro-4-(2-methylpropyl)thiane-4-carboxylate
SMILESCOC(=O)C1(CC(C)C)CCSCC1(F)F
InChIInChI=1S/C11H18F2O2S/c1-8(2)6-10(9(14)15-3)4-5-16-7-11(10,12)13/h8H,4-7H2,1-3H3
InChIKeyDXYNBWXRRVDYEE-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.96
Rot. Bonds3

About methyl 3,3-difluoro-4-(2-methylpropyl)thiane-4-carboxylate

methyl 3,3-difluoro-4-(2-methylpropyl)thiane-4-carboxylate (PubChem CID 84804265) has the molecular formula C11H18F2O2S and a molecular weight of 252.33 g/mol. Its IUPAC name is methyl 3,3-difluoro-4-(2-methylpropyl)thiane-4-carboxylate.

Molecular Properties

Compound Namemethyl 3,3-difluoro-4-(2-methylpropyl)thiane-4-carboxylate
PubChem CID84804265
Molecular FormulaC11H18F2O2S
Molecular Weight252.33 g/mol
Exact Mass252.10
IUPAC Namemethyl 3,3-difluoro-4-(2-methylpropyl)thiane-4-carboxylate
SMILESCOC(=O)C1(CC(C)C)CCSCC1(F)F
InChIInChI=1S/C11H18F2O2S/c1-8(2)6-10(9(14)15-3)4-5-16-7-11(10,12)13/h8H,4-7H2,1-3H3
InChIKeyDXYNBWXRRVDYEE-UHFFFAOYSA-N
XLogP2.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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 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
Methyl 2-(5,5-difluoroheptylsulfanyl)-4-methylpentanoate
CID 87340071
Ethyl 2-(4,4-difluorohexylsulfanyl)-4-methylpentanoate
CID 87340081
Butyl 4-methyl-2-(6,6,6-trifluorohexylsulfanyl)pentanoate
CID 87340126
Ethyl 2-(5,5-difluorohexylsulfanyl)-4-methylpentanoate
CID 87340129

Frequently Asked Questions

What is the IUPAC name of methyl 3,3-difluoro-4-(2-methylpropyl)thiane-4-carboxylate?
The IUPAC name of methyl 3,3-difluoro-4-(2-methylpropyl)thiane-4-carboxylate (CID 84804265) is methyl 3,3-difluoro-4-(2-methylpropyl)thiane-4-carboxylate.
What is the SMILES notation for methyl 3,3-difluoro-4-(2-methylpropyl)thiane-4-carboxylate?
The canonical SMILES for methyl 3,3-difluoro-4-(2-methylpropyl)thiane-4-carboxylate is COC(=O)C1(CC(C)C)CCSCC1(F)F.
What is the InChIKey of methyl 3,3-difluoro-4-(2-methylpropyl)thiane-4-carboxylate?
The InChIKey is DXYNBWXRRVDYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2O2S/c1-8(2)6-10(9(14)15-3)4-5-16-7-11(10,12)13/h8H,4-7H2,1-3H3.
What are the key properties of methyl 3,3-difluoro-4-(2-methylpropyl)thiane-4-carboxylate?
methyl 3,3-difluoro-4-(2-methylpropyl)thiane-4-carboxylate has a molecular weight of 252.33 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-difluoro-4-(2-methylpropyl)thiane-4-carboxylate is sourced from PubChem (CID 84804265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).