S-(hydroxymethyl) 4-(5-fluoro-2-hydroxyphenyl)butanethioate

C11H13FO3S — CID 145188559

IUPACS-(hydroxymethyl) 4-(5-fluoro-2-hydroxyphenyl)butanethioate
SMILESO=C(CCCc1cc(F)ccc1O)SCO
InChIInChI=1S/C11H13FO3S/c12-9-4-5-10(14)8(6-9)2-1-3-11(15)16-7-13/h4-6,13-14H,1-3,7H2
InChIKeyUFYUWUUBVKBEDR-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.06
Rot. Bonds5

About S-(hydroxymethyl) 4-(5-fluoro-2-hydroxyphenyl)butanethioate

S-(hydroxymethyl) 4-(5-fluoro-2-hydroxyphenyl)butanethioate (PubChem CID 145188559) has the molecular formula C11H13FO3S and a molecular weight of 244.29 g/mol. Its IUPAC name is S-(hydroxymethyl) 4-(5-fluoro-2-hydroxyphenyl)butanethioate.

Molecular Properties

Compound NameS-(hydroxymethyl) 4-(5-fluoro-2-hydroxyphenyl)butanethioate
PubChem CID145188559
Molecular FormulaC11H13FO3S
Molecular Weight244.29 g/mol
Exact Mass244.06
IUPAC NameS-(hydroxymethyl) 4-(5-fluoro-2-hydroxyphenyl)butanethioate
SMILESO=C(CCCc1cc(F)ccc1O)SCO
InChIInChI=1S/C11H13FO3S/c12-9-4-5-10(14)8(6-9)2-1-3-11(15)16-7-13/h4-6,13-14H,1-3,7H2
InChIKeyUFYUWUUBVKBEDR-UHFFFAOYSA-N
XLogP2.06
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-2-[(4R)-4-hydroxyhexyl]phenol
CID 142279599
3-[2-(carboxymethyl)-4-fluorophenyl]propanoic acid
CID 91883856
2-[4-fluoro-2-(fluoromethyl)phenyl]acetic acid
CID 141066600
3-(5-fluoro-2-hydroxyphenyl)propanenitrile
CID 130883570
2-(5-fluoro-2-hydroxyphenyl)acetaldehyde
CID 87254004
2-[[3-(dimethylamino)propyl-methylamino]methyl]-4-fluorophenol
CID 107701908
2-[3-(dimethylamino)propyl]-5-fluorophenol
CID 170865708
4-chloro-1-(4-fluoro-2-hydroxyphenyl)butan-2-one
CID 57127771
3-[ethyl-[(5-fluoro-2-hydroxyphenyl)methyl]amino]propanoic acid
CID 107701775
1-bromo-3-(4-fluoro-2-hydroxyphenyl)propan-2-one
CID 130852101
1-(5-fluoro-2-methylphenyl)heptan-4-one
CID 105375483
1-cyclopropyl-4-(2,5-difluorophenyl)butan-1-one
CID 64502889

Frequently Asked Questions

What is the IUPAC name of S-(hydroxymethyl) 4-(5-fluoro-2-hydroxyphenyl)butanethioate?
The IUPAC name of S-(hydroxymethyl) 4-(5-fluoro-2-hydroxyphenyl)butanethioate (CID 145188559) is S-(hydroxymethyl) 4-(5-fluoro-2-hydroxyphenyl)butanethioate.
What is the SMILES notation for S-(hydroxymethyl) 4-(5-fluoro-2-hydroxyphenyl)butanethioate?
The canonical SMILES for S-(hydroxymethyl) 4-(5-fluoro-2-hydroxyphenyl)butanethioate is O=C(CCCc1cc(F)ccc1O)SCO.
What is the InChIKey of S-(hydroxymethyl) 4-(5-fluoro-2-hydroxyphenyl)butanethioate?
The InChIKey is UFYUWUUBVKBEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO3S/c12-9-4-5-10(14)8(6-9)2-1-3-11(15)16-7-13/h4-6,13-14H,1-3,7H2.
What are the key properties of S-(hydroxymethyl) 4-(5-fluoro-2-hydroxyphenyl)butanethioate?
S-(hydroxymethyl) 4-(5-fluoro-2-hydroxyphenyl)butanethioate has a molecular weight of 244.29 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(hydroxymethyl) 4-(5-fluoro-2-hydroxyphenyl)butanethioate is sourced from PubChem (CID 145188559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).