methyl 6-(2-fluorophenyl)sulfanylhexanoate

C13H17FO2S — CID 135365808

IUPACmethyl 6-(2-fluorophenyl)sulfanylhexanoate
SMILESCOC(=O)CCCCCSc1ccccc1F
InChIInChI=1S/C13H17FO2S/c1-16-13(15)9-3-2-6-10-17-12-8-5-4-7-11(12)14/h4-5,7-8H,2-3,6,9-10H2,1H3
InChIKeyFTAIDYMXZVIEKJ-UHFFFAOYSA-N
MW256.34 g/mol
LogP3.65
Rot. Bonds7

About methyl 6-(2-fluorophenyl)sulfanylhexanoate

methyl 6-(2-fluorophenyl)sulfanylhexanoate (PubChem CID 135365808) has the molecular formula C13H17FO2S and a molecular weight of 256.34 g/mol. Its IUPAC name is methyl 6-(2-fluorophenyl)sulfanylhexanoate.

Molecular Properties

Compound Namemethyl 6-(2-fluorophenyl)sulfanylhexanoate
PubChem CID135365808
Molecular FormulaC13H17FO2S
Molecular Weight256.34 g/mol
Exact Mass256.09
IUPAC Namemethyl 6-(2-fluorophenyl)sulfanylhexanoate
SMILESCOC(=O)CCCCCSc1ccccc1F
InChIInChI=1S/C13H17FO2S/c1-16-13(15)9-3-2-6-10-17-12-8-5-4-7-11(12)14/h4-5,7-8H,2-3,6,9-10H2,1H3
InChIKeyFTAIDYMXZVIEKJ-UHFFFAOYSA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(2-fluorophenyl)sulfanylhexanoate?
The IUPAC name of methyl 6-(2-fluorophenyl)sulfanylhexanoate (CID 135365808) is methyl 6-(2-fluorophenyl)sulfanylhexanoate.
What is the SMILES notation for methyl 6-(2-fluorophenyl)sulfanylhexanoate?
The canonical SMILES for methyl 6-(2-fluorophenyl)sulfanylhexanoate is COC(=O)CCCCCSc1ccccc1F.
What is the InChIKey of methyl 6-(2-fluorophenyl)sulfanylhexanoate?
The InChIKey is FTAIDYMXZVIEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO2S/c1-16-13(15)9-3-2-6-10-17-12-8-5-4-7-11(12)14/h4-5,7-8H,2-3,6,9-10H2,1H3.
What are the key properties of methyl 6-(2-fluorophenyl)sulfanylhexanoate?
methyl 6-(2-fluorophenyl)sulfanylhexanoate has a molecular weight of 256.34 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2-fluorophenyl)sulfanylhexanoate is sourced from PubChem (CID 135365808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).