5-(4-fluorophenyl)sulfanyl-3-hydroxypentanoate

C11H12FO3S- — CID 22646099

IUPAC5-(4-fluorophenyl)sulfanyl-3-hydroxypentanoate
SMILESO=C([O-])CC(O)CCSc1ccc(F)cc1
InChIInChI=1S/C11H13FO3S/c12-8-1-3-10(4-2-8)16-6-5-9(13)7-11(14)15/h1-4,9,13H,5-7H2,(H,14,15)/p-1
InChIKeyCISINNMCYLPXLE-UHFFFAOYSA-M
MW243.28 g/mol
LogP0.81
Rot. Bonds6

About 5-(4-fluorophenyl)sulfanyl-3-hydroxypentanoate

5-(4-fluorophenyl)sulfanyl-3-hydroxypentanoate (PubChem CID 22646099) has the molecular formula C11H12FO3S- and a molecular weight of 243.28 g/mol. Its IUPAC name is 5-(4-fluorophenyl)sulfanyl-3-hydroxypentanoate.

Molecular Properties

Compound Name5-(4-fluorophenyl)sulfanyl-3-hydroxypentanoate
PubChem CID22646099
Molecular FormulaC11H12FO3S-
Molecular Weight243.28 g/mol
Exact Mass243.05
IUPAC Name5-(4-fluorophenyl)sulfanyl-3-hydroxypentanoate
SMILESO=C([O-])CC(O)CCSc1ccc(F)cc1
InChIInChI=1S/C11H13FO3S/c12-8-1-3-10(4-2-8)16-6-5-9(13)7-11(14)15/h1-4,9,13H,5-7H2,(H,14,15)/p-1
InChIKeyCISINNMCYLPXLE-UHFFFAOYSA-M
XLogP0.81
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-fluorophenyl)sulfanylacetate
CID 4115535
potassium 2-(4-fluorophenyl)sulfanylacetate
CID 23670823
3-hydroxy-4-phenylsulfanylbutanoate
CID 22646094
(2S)-2-(4-fluorophenyl)butanedioate
CID 6926195
2-(4-fluorophenyl)-4-phenylsulfanylbutanoic acid
CID 79435489
3-[2-(4-fluorophenyl)sulfanylethylsulfanyl]butanoic acid
CID 66138274
1-(4-fluorophenyl)sulfanyl-3-(2-methoxyethoxy)propan-2-ol
CID 106992365
ethyl 4-(4-fluorophenyl)sulfanyl-3-hydroxybutanoate
CID 82775915
2-ethoxy-4-(4-fluorophenyl)sulfanylbutanoic acid
CID 63100133
2-[2-(4-fluorophenyl)sulfanylethyl]pyridin-1-ium;2,3,4-trihydroxy-4-oxobutanoate
CID 18529096
1-(4-fluorophenyl)sulfanyl-3-methylbut-3-en-2-one
CID 79189606
2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]phenol
CID 62000695

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)sulfanyl-3-hydroxypentanoate?
The IUPAC name of 5-(4-fluorophenyl)sulfanyl-3-hydroxypentanoate (CID 22646099) is 5-(4-fluorophenyl)sulfanyl-3-hydroxypentanoate.
What is the SMILES notation for 5-(4-fluorophenyl)sulfanyl-3-hydroxypentanoate?
The canonical SMILES for 5-(4-fluorophenyl)sulfanyl-3-hydroxypentanoate is O=C([O-])CC(O)CCSc1ccc(F)cc1.
What is the InChIKey of 5-(4-fluorophenyl)sulfanyl-3-hydroxypentanoate?
The InChIKey is CISINNMCYLPXLE-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H13FO3S/c12-8-1-3-10(4-2-8)16-6-5-9(13)7-11(14)15/h1-4,9,13H,5-7H2,(H,14,15)/p-1.
What are the key properties of 5-(4-fluorophenyl)sulfanyl-3-hydroxypentanoate?
5-(4-fluorophenyl)sulfanyl-3-hydroxypentanoate has a molecular weight of 243.28 g/mol, XLogP of 0.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)sulfanyl-3-hydroxypentanoate is sourced from PubChem (CID 22646099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).