methyl 3,3-difluoro-4-propylthiane-4-carboxylate

C10H16F2O2S — CID 84799226

IUPACmethyl 3,3-difluoro-4-propylthiane-4-carboxylate
SMILESCCCC1(C(=O)OC)CCSCC1(F)F
InChIInChI=1S/C10H16F2O2S/c1-3-4-9(8(13)14-2)5-6-15-7-10(9,11)12/h3-7H2,1-2H3
InChIKeyHOAPWNPBEURPGP-UHFFFAOYSA-N
MW238.30 g/mol
LogP2.72
Rot. Bonds3

About methyl 3,3-difluoro-4-propylthiane-4-carboxylate

methyl 3,3-difluoro-4-propylthiane-4-carboxylate (PubChem CID 84799226) has the molecular formula C10H16F2O2S and a molecular weight of 238.30 g/mol. Its IUPAC name is methyl 3,3-difluoro-4-propylthiane-4-carboxylate.

Molecular Properties

Compound Namemethyl 3,3-difluoro-4-propylthiane-4-carboxylate
PubChem CID84799226
Molecular FormulaC10H16F2O2S
Molecular Weight238.30 g/mol
Exact Mass238.08
IUPAC Namemethyl 3,3-difluoro-4-propylthiane-4-carboxylate
SMILESCCCC1(C(=O)OC)CCSCC1(F)F
InChIInChI=1S/C10H16F2O2S/c1-3-4-9(8(13)14-2)5-6-15-7-10(9,11)12/h3-7H2,1-2H3
InChIKeyHOAPWNPBEURPGP-UHFFFAOYSA-N
XLogP2.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.30
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
Methyl 2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoate
CID 87340736
Methyl 4-methyl-2-(6,6,6-trifluorohexylsulfanyl)pentanoate
CID 87340840

Frequently Asked Questions

What is the IUPAC name of methyl 3,3-difluoro-4-propylthiane-4-carboxylate?
The IUPAC name of methyl 3,3-difluoro-4-propylthiane-4-carboxylate (CID 84799226) is methyl 3,3-difluoro-4-propylthiane-4-carboxylate.
What is the SMILES notation for methyl 3,3-difluoro-4-propylthiane-4-carboxylate?
The canonical SMILES for methyl 3,3-difluoro-4-propylthiane-4-carboxylate is CCCC1(C(=O)OC)CCSCC1(F)F.
What is the InChIKey of methyl 3,3-difluoro-4-propylthiane-4-carboxylate?
The InChIKey is HOAPWNPBEURPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2O2S/c1-3-4-9(8(13)14-2)5-6-15-7-10(9,11)12/h3-7H2,1-2H3.
What are the key properties of methyl 3,3-difluoro-4-propylthiane-4-carboxylate?
methyl 3,3-difluoro-4-propylthiane-4-carboxylate has a molecular weight of 238.30 g/mol, XLogP of 2.72, 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-propylthiane-4-carboxylate is sourced from PubChem (CID 84799226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).