4-fluoro-N-(4-hydroxy-3-methylbutan-2-yl)-3-sulfanylbenzamide

C12H16FNO2S — CID 107035469

IUPAC4-fluoro-N-(4-hydroxy-3-methylbutan-2-yl)-3-sulfanylbenzamide
SMILESCC(CO)C(C)NC(=O)c1ccc(F)c(S)c1
InChIInChI=1S/C12H16FNO2S/c1-7(6-15)8(2)14-12(16)9-3-4-10(13)11(17)5-9/h3-5,7-8,15,17H,6H2,1-2H3,(H,14,16)
InChIKeyROYUYFIWJZSKBE-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.86
Rot. Bonds4

About 4-fluoro-N-(4-hydroxy-3-methylbutan-2-yl)-3-sulfanylbenzamide

4-fluoro-N-(4-hydroxy-3-methylbutan-2-yl)-3-sulfanylbenzamide (PubChem CID 107035469) has the molecular formula C12H16FNO2S and a molecular weight of 257.33 g/mol. Its IUPAC name is 4-fluoro-N-(4-hydroxy-3-methylbutan-2-yl)-3-sulfanylbenzamide.

Molecular Properties

Compound Name4-fluoro-N-(4-hydroxy-3-methylbutan-2-yl)-3-sulfanylbenzamide
PubChem CID107035469
Molecular FormulaC12H16FNO2S
Molecular Weight257.33 g/mol
Exact Mass257.09
IUPAC Name4-fluoro-N-(4-hydroxy-3-methylbutan-2-yl)-3-sulfanylbenzamide
SMILESCC(CO)C(C)NC(=O)c1ccc(F)c(S)c1
InChIInChI=1S/C12H16FNO2S/c1-7(6-15)8(2)14-12(16)9-3-4-10(13)11(17)5-9/h3-5,7-8,15,17H,6H2,1-2H3,(H,14,16)
InChIKeyROYUYFIWJZSKBE-UHFFFAOYSA-N
XLogP1.86
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-(1-hydroxypropan-2-yl)-3-sulfanylbenzamide
CID 107029570
4-fluoro-N-(1-methoxypropan-2-yl)-3-sulfanylbenzamide
CID 107020016
N-but-3-yn-2-yl-4-fluoro-3-sulfanylbenzamide
CID 107036265
4-fluoro-N-pent-4-en-2-yl-3-sulfanylbenzamide
CID 107035149
N-[4-(dimethylamino)butan-2-yl]-4-fluoro-3-sulfanylbenzamide
CID 107025789
N-(4-ethylsulfanylbutan-2-yl)-4-fluoro-3-sulfanylbenzamide
CID 107036007
N-(4-hydroxy-3-methylbutan-2-yl)benzamide
CID 112700980
N-(4-hydroxy-3-methylbutan-2-yl)-2-sulfanylbenzamide
CID 107035471
4-fluoro-N-propyl-3-sulfanylbenzamide
CID 107019371
3-bromo-5-fluoro-N-(4-hydroxy-3-methylbutan-2-yl)benzamide
CID 113264397
4-fluoro-N-(2-methylsulfinylpropyl)-3-sulfanylbenzamide
CID 107035456
4-fluoro-N-(1-imidazol-1-ylpropan-2-yl)-3-sulfanylbenzamide
CID 107025352

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(4-hydroxy-3-methylbutan-2-yl)-3-sulfanylbenzamide?
The IUPAC name of 4-fluoro-N-(4-hydroxy-3-methylbutan-2-yl)-3-sulfanylbenzamide (CID 107035469) is 4-fluoro-N-(4-hydroxy-3-methylbutan-2-yl)-3-sulfanylbenzamide.
What is the SMILES notation for 4-fluoro-N-(4-hydroxy-3-methylbutan-2-yl)-3-sulfanylbenzamide?
The canonical SMILES for 4-fluoro-N-(4-hydroxy-3-methylbutan-2-yl)-3-sulfanylbenzamide is CC(CO)C(C)NC(=O)c1ccc(F)c(S)c1.
What is the InChIKey of 4-fluoro-N-(4-hydroxy-3-methylbutan-2-yl)-3-sulfanylbenzamide?
The InChIKey is ROYUYFIWJZSKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2S/c1-7(6-15)8(2)14-12(16)9-3-4-10(13)11(17)5-9/h3-5,7-8,15,17H,6H2,1-2H3,(H,14,16).
What are the key properties of 4-fluoro-N-(4-hydroxy-3-methylbutan-2-yl)-3-sulfanylbenzamide?
4-fluoro-N-(4-hydroxy-3-methylbutan-2-yl)-3-sulfanylbenzamide has a molecular weight of 257.33 g/mol, XLogP of 1.86, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(4-hydroxy-3-methylbutan-2-yl)-3-sulfanylbenzamide is sourced from PubChem (CID 107035469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).