methyl 2-(4-fluorophenyl)sulfanylhexanoate

C13H17FO2S — CID 112692869

IUPACmethyl 2-(4-fluorophenyl)sulfanylhexanoate
SMILESCCCCC(Sc1ccc(F)cc1)C(=O)OC
InChIInChI=1S/C13H17FO2S/c1-3-4-5-12(13(15)16-2)17-11-8-6-10(14)7-9-11/h6-9,12H,3-5H2,1-2H3
InChIKeyFPMWIGQMAMRRTA-UHFFFAOYSA-N
MW256.34 g/mol
LogP3.65
Rot. Bonds6

About methyl 2-(4-fluorophenyl)sulfanylhexanoate

methyl 2-(4-fluorophenyl)sulfanylhexanoate (PubChem CID 112692869) has the molecular formula C13H17FO2S and a molecular weight of 256.34 g/mol. Its IUPAC name is methyl 2-(4-fluorophenyl)sulfanylhexanoate.

Molecular Properties

Compound Namemethyl 2-(4-fluorophenyl)sulfanylhexanoate
PubChem CID112692869
Molecular FormulaC13H17FO2S
Molecular Weight256.34 g/mol
Exact Mass256.09
IUPAC Namemethyl 2-(4-fluorophenyl)sulfanylhexanoate
SMILESCCCCC(Sc1ccc(F)cc1)C(=O)OC
InChIInChI=1S/C13H17FO2S/c1-3-4-5-12(13(15)16-2)17-11-8-6-10(14)7-9-11/h6-9,12H,3-5H2,1-2H3
InChIKeyFPMWIGQMAMRRTA-UHFFFAOYSA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

17277-58-6
CID 123375
Ethyl Fluoro(phenylthio)acetate
CID 11148583
Ethyl 3-phenylthiopropionate
CID 320403
Methyl 3-(phenylthio)propionate
CID 350367
Methyl-4-(phenylthio)butanoate
CID 12718409
Methyl 3-(phenylthio)isobutyrate
CID 94772
2-Phenylsulfanylhexanoic acid
CID 15555176
6-(Phenylsulfanyl)hexanoic acid
CID 19082300
Ethyl 4-(4-fluorophenyl)sulfanyl-3-oxo-butanoate
CID 49776860
Butyric acid, 3-(phenylthio)-, methyl ester
CID 10750953
2-[(4-Fluorophenyl)sulfanyl]propanoic acid
CID 11820095
Succinic acid, (phenylthio)-, dimethyl ester
CID 13075157

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-fluorophenyl)sulfanylhexanoate?
The IUPAC name of methyl 2-(4-fluorophenyl)sulfanylhexanoate (CID 112692869) is methyl 2-(4-fluorophenyl)sulfanylhexanoate.
What is the SMILES notation for methyl 2-(4-fluorophenyl)sulfanylhexanoate?
The canonical SMILES for methyl 2-(4-fluorophenyl)sulfanylhexanoate is CCCCC(Sc1ccc(F)cc1)C(=O)OC.
What is the InChIKey of methyl 2-(4-fluorophenyl)sulfanylhexanoate?
The InChIKey is FPMWIGQMAMRRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO2S/c1-3-4-5-12(13(15)16-2)17-11-8-6-10(14)7-9-11/h6-9,12H,3-5H2,1-2H3.
What are the key properties of methyl 2-(4-fluorophenyl)sulfanylhexanoate?
methyl 2-(4-fluorophenyl)sulfanylhexanoate has a molecular weight of 256.34 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-fluorophenyl)sulfanylhexanoate is sourced from PubChem (CID 112692869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).