methyl 2-(3,4-difluorophenyl)sulfanylhexanoate

C13H16F2O2S — CID 112692873

IUPACmethyl 2-(3,4-difluorophenyl)sulfanylhexanoate
SMILESCCCCC(Sc1ccc(F)c(F)c1)C(=O)OC
InChIInChI=1S/C13H16F2O2S/c1-3-4-5-12(13(16)17-2)18-9-6-7-10(14)11(15)8-9/h6-8,12H,3-5H2,1-2H3
InChIKeyNMEUOEDNMJGOFV-UHFFFAOYSA-N
MW274.33 g/mol
LogP3.79
Rot. Bonds6

About methyl 2-(3,4-difluorophenyl)sulfanylhexanoate

methyl 2-(3,4-difluorophenyl)sulfanylhexanoate (PubChem CID 112692873) has the molecular formula C13H16F2O2S and a molecular weight of 274.33 g/mol. Its IUPAC name is methyl 2-(3,4-difluorophenyl)sulfanylhexanoate.

Molecular Properties

Compound Namemethyl 2-(3,4-difluorophenyl)sulfanylhexanoate
PubChem CID112692873
Molecular FormulaC13H16F2O2S
Molecular Weight274.33 g/mol
Exact Mass274.08
IUPAC Namemethyl 2-(3,4-difluorophenyl)sulfanylhexanoate
SMILESCCCCC(Sc1ccc(F)c(F)c1)C(=O)OC
InChIInChI=1S/C13H16F2O2S/c1-3-4-5-12(13(16)17-2)18-9-6-7-10(14)11(15)8-9/h6-8,12H,3-5H2,1-2H3
InChIKeyNMEUOEDNMJGOFV-UHFFFAOYSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-difluorophenyl)sulfanylhexanoate?
The IUPAC name of methyl 2-(3,4-difluorophenyl)sulfanylhexanoate (CID 112692873) is methyl 2-(3,4-difluorophenyl)sulfanylhexanoate.
What is the SMILES notation for methyl 2-(3,4-difluorophenyl)sulfanylhexanoate?
The canonical SMILES for methyl 2-(3,4-difluorophenyl)sulfanylhexanoate is CCCCC(Sc1ccc(F)c(F)c1)C(=O)OC.
What is the InChIKey of methyl 2-(3,4-difluorophenyl)sulfanylhexanoate?
The InChIKey is NMEUOEDNMJGOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O2S/c1-3-4-5-12(13(16)17-2)18-9-6-7-10(14)11(15)8-9/h6-8,12H,3-5H2,1-2H3.
What are the key properties of methyl 2-(3,4-difluorophenyl)sulfanylhexanoate?
methyl 2-(3,4-difluorophenyl)sulfanylhexanoate has a molecular weight of 274.33 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4-difluorophenyl)sulfanylhexanoate is sourced from PubChem (CID 112692873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).