2-ethylhexyl 3-[difluoro(methyl)-λ4-sulfanyl]-2-methylpropanoate

C13H26F2O2S — CID 170264598

IUPAC2-ethylhexyl 3-[difluoro(methyl)-λ4-sulfanyl]-2-methylpropanoate
SMILESCCCCC(CC)COC(=O)C(C)CS(C)(F)F
InChIInChI=1S/C13H26F2O2S/c1-5-7-8-12(6-2)9-17-13(16)11(3)10-18(4,14)15/h11-12H,5-10H2,1-4H3
InChIKeyMRMBVDQVLMEYBL-UHFFFAOYSA-N
MW284.41 g/mol
LogP4.59
Rot. Bonds9

About 2-ethylhexyl 3-[difluoro(methyl)-λ4-sulfanyl]-2-methylpropanoate

2-ethylhexyl 3-[difluoro(methyl)-λ4-sulfanyl]-2-methylpropanoate (PubChem CID 170264598) has the molecular formula C13H26F2O2S and a molecular weight of 284.41 g/mol. Its IUPAC name is 2-ethylhexyl 3-[difluoro(methyl)-λ4-sulfanyl]-2-methylpropanoate.

Molecular Properties

Compound Name2-ethylhexyl 3-[difluoro(methyl)-λ4-sulfanyl]-2-methylpropanoate
PubChem CID170264598
Molecular FormulaC13H26F2O2S
Molecular Weight284.41 g/mol
Exact Mass284.16
IUPAC Name2-ethylhexyl 3-[difluoro(methyl)-λ4-sulfanyl]-2-methylpropanoate
SMILESCCCCC(CC)COC(=O)C(C)CS(C)(F)F
InChIInChI=1S/C13H26F2O2S/c1-5-7-8-12(6-2)9-17-13(16)11(3)10-18(4,14)15/h11-12H,5-10H2,1-4H3
InChIKeyMRMBVDQVLMEYBL-UHFFFAOYSA-N
XLogP4.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 3-[difluoro(methyl)-λ4-sulfanyl]-2-methylpropanoate?
The IUPAC name of 2-ethylhexyl 3-[difluoro(methyl)-λ4-sulfanyl]-2-methylpropanoate (CID 170264598) is 2-ethylhexyl 3-[difluoro(methyl)-λ4-sulfanyl]-2-methylpropanoate.
What is the SMILES notation for 2-ethylhexyl 3-[difluoro(methyl)-λ4-sulfanyl]-2-methylpropanoate?
The canonical SMILES for 2-ethylhexyl 3-[difluoro(methyl)-λ4-sulfanyl]-2-methylpropanoate is CCCCC(CC)COC(=O)C(C)CS(C)(F)F.
What is the InChIKey of 2-ethylhexyl 3-[difluoro(methyl)-λ4-sulfanyl]-2-methylpropanoate?
The InChIKey is MRMBVDQVLMEYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26F2O2S/c1-5-7-8-12(6-2)9-17-13(16)11(3)10-18(4,14)15/h11-12H,5-10H2,1-4H3.
What are the key properties of 2-ethylhexyl 3-[difluoro(methyl)-λ4-sulfanyl]-2-methylpropanoate?
2-ethylhexyl 3-[difluoro(methyl)-λ4-sulfanyl]-2-methylpropanoate has a molecular weight of 284.41 g/mol, XLogP of 4.59, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 3-[difluoro(methyl)-λ4-sulfanyl]-2-methylpropanoate is sourced from PubChem (CID 170264598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).