1-[2-(1,2-dihydroxy-4-sulfanylbutyl)-5-fluorophenyl]ethanone

C12H15FO3S — CID 171874421

IUPAC1-[2-(1,2-dihydroxy-4-sulfanylbutyl)-5-fluorophenyl]ethanone
SMILESCC(=O)c1cc(F)ccc1C(O)C(O)CCS
InChIInChI=1S/C12H15FO3S/c1-7(14)10-6-8(13)2-3-9(10)12(16)11(15)4-5-17/h2-3,6,11-12,15-17H,4-5H2,1H3
InChIKeyDJELZVBZHAQZBQ-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.74
Rot. Bonds5

About 1-[2-(1,2-dihydroxy-4-sulfanylbutyl)-5-fluorophenyl]ethanone

1-[2-(1,2-dihydroxy-4-sulfanylbutyl)-5-fluorophenyl]ethanone (PubChem CID 171874421) has the molecular formula C12H15FO3S and a molecular weight of 258.31 g/mol. Its IUPAC name is 1-[2-(1,2-dihydroxy-4-sulfanylbutyl)-5-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[2-(1,2-dihydroxy-4-sulfanylbutyl)-5-fluorophenyl]ethanone
PubChem CID171874421
Molecular FormulaC12H15FO3S
Molecular Weight258.31 g/mol
Exact Mass258.07
IUPAC Name1-[2-(1,2-dihydroxy-4-sulfanylbutyl)-5-fluorophenyl]ethanone
SMILESCC(=O)c1cc(F)ccc1C(O)C(O)CCS
InChIInChI=1S/C12H15FO3S/c1-7(14)10-6-8(13)2-3-9(10)12(16)11(15)4-5-17/h2-3,6,11-12,15-17H,4-5H2,1H3
InChIKeyDJELZVBZHAQZBQ-UHFFFAOYSA-N
XLogP1.74
TPSA57.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]ethanone
CID 171874044
1-(2,4-difluorophenyl)-4-sulfanylbutane-1,2-diol
CID 171873664
1-(2-amino-4-fluorophenyl)-4-sulfanylbutane-1,2-diol
CID 171873797
1-(2-bromo-5-fluorophenyl)-4-sulfanylbutane-1,2-diol
CID 171875172
2-(4-amino-1,2-dihydroxybutyl)-5-fluorobenzoic acid
CID 171881539
N-[4-(2-acetyl-5-fluorophenyl)-3,4-dihydroxybutyl]acetamide
CID 171883377
1-[2-chloro-5-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]ethanone
CID 171874414
2-(3-bromo-1,2-dihydroxypropyl)-5-fluorobenzoic acid
CID 171860264
methyl 2-(1,2-dihydroxy-4-sulfanylbutyl)benzoate
CID 171874404
2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-5-fluorobenzoic acid
CID 171895872
1-[3-(1,2-dihydroxy-4-sulfanylbutyl)-4-methoxyphenyl]ethanone
CID 171874653
1-(2,4-difluorophenyl)pentane-1,2-diol
CID 103455031

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,2-dihydroxy-4-sulfanylbutyl)-5-fluorophenyl]ethanone?
The IUPAC name of 1-[2-(1,2-dihydroxy-4-sulfanylbutyl)-5-fluorophenyl]ethanone (CID 171874421) is 1-[2-(1,2-dihydroxy-4-sulfanylbutyl)-5-fluorophenyl]ethanone.
What is the SMILES notation for 1-[2-(1,2-dihydroxy-4-sulfanylbutyl)-5-fluorophenyl]ethanone?
The canonical SMILES for 1-[2-(1,2-dihydroxy-4-sulfanylbutyl)-5-fluorophenyl]ethanone is CC(=O)c1cc(F)ccc1C(O)C(O)CCS.
What is the InChIKey of 1-[2-(1,2-dihydroxy-4-sulfanylbutyl)-5-fluorophenyl]ethanone?
The InChIKey is DJELZVBZHAQZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO3S/c1-7(14)10-6-8(13)2-3-9(10)12(16)11(15)4-5-17/h2-3,6,11-12,15-17H,4-5H2,1H3.
What are the key properties of 1-[2-(1,2-dihydroxy-4-sulfanylbutyl)-5-fluorophenyl]ethanone?
1-[2-(1,2-dihydroxy-4-sulfanylbutyl)-5-fluorophenyl]ethanone has a molecular weight of 258.31 g/mol, XLogP of 1.74, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,2-dihydroxy-4-sulfanylbutyl)-5-fluorophenyl]ethanone is sourced from PubChem (CID 171874421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).