methyl 6-(4-fluorophenyl)sulfanylhexanoate

C13H17FO2S — CID 135365967

IUPACmethyl 6-(4-fluorophenyl)sulfanylhexanoate
SMILESCOC(=O)CCCCCSc1ccc(F)cc1
InChIInChI=1S/C13H17FO2S/c1-16-13(15)5-3-2-4-10-17-12-8-6-11(14)7-9-12/h6-9H,2-5,10H2,1H3
InChIKeyHJISRYGBTHBDQH-UHFFFAOYSA-N
MW256.34 g/mol
LogP3.65
Rot. Bonds7

About methyl 6-(4-fluorophenyl)sulfanylhexanoate

methyl 6-(4-fluorophenyl)sulfanylhexanoate (PubChem CID 135365967) has the molecular formula C13H17FO2S and a molecular weight of 256.34 g/mol. Its IUPAC name is methyl 6-(4-fluorophenyl)sulfanylhexanoate.

Molecular Properties

Compound Namemethyl 6-(4-fluorophenyl)sulfanylhexanoate
PubChem CID135365967
Molecular FormulaC13H17FO2S
Molecular Weight256.34 g/mol
Exact Mass256.09
IUPAC Namemethyl 6-(4-fluorophenyl)sulfanylhexanoate
SMILESCOC(=O)CCCCCSc1ccc(F)cc1
InChIInChI=1S/C13H17FO2S/c1-16-13(15)5-3-2-4-10-17-12-8-6-11(14)7-9-12/h6-9H,2-5,10H2,1H3
InChIKeyHJISRYGBTHBDQH-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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Related Compounds

methyl 6-(4-hydroxyphenyl)sulfanylhexanoate
CID 135365803
methyl 7-(4-chlorophenyl)sulfanylheptanoate
CID 10334222
methyl 7-(4-aminophenyl)sulfanylheptanoate
CID 118515669
methyl 6-naphthalen-2-ylsulfanylhexanoate
CID 135366329
5-(4-fluorophenyl)sulfanyl-N-hydroxypentanamide
CID 137363853
methyl 5-[4-(4-cyanophenyl)phenyl]sulfanylpentanoate
CID 54377298
ethane;methyl 7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanylheptanoate
CID 144961973
methyl 4-(4-methylsulfonylphenyl)sulfanylbutanoate
CID 62403473
5-(4-fluorophenyl)sulfanylpentan-1-ol
CID 62228825
4-(4-fluorophenyl)sulfanylbutanehydrazide
CID 63580028
methyl 3-(4-aminophenyl)sulfanylpropanoate
CID 14790237
hydrazinyl 3-(4-fluorophenyl)sulfanylpropanoate
CID 66338804

Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-fluorophenyl)sulfanylhexanoate?
The IUPAC name of methyl 6-(4-fluorophenyl)sulfanylhexanoate (CID 135365967) is methyl 6-(4-fluorophenyl)sulfanylhexanoate.
What is the SMILES notation for methyl 6-(4-fluorophenyl)sulfanylhexanoate?
The canonical SMILES for methyl 6-(4-fluorophenyl)sulfanylhexanoate is COC(=O)CCCCCSc1ccc(F)cc1.
What is the InChIKey of methyl 6-(4-fluorophenyl)sulfanylhexanoate?
The InChIKey is HJISRYGBTHBDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO2S/c1-16-13(15)5-3-2-4-10-17-12-8-6-11(14)7-9-12/h6-9H,2-5,10H2,1H3.
What are the key properties of methyl 6-(4-fluorophenyl)sulfanylhexanoate?
methyl 6-(4-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-(4-fluorophenyl)sulfanylhexanoate is sourced from PubChem (CID 135365967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).