2-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)-5-sulfanylbenzamide

C12H16FNO2S — CID 107032027

IUPAC2-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)-5-sulfanylbenzamide
SMILESCC(C)C(CO)NC(=O)c1cc(S)ccc1F
InChIInChI=1S/C12H16FNO2S/c1-7(2)11(6-15)14-12(16)9-5-8(17)3-4-10(9)13/h3-5,7,11,15,17H,6H2,1-2H3,(H,14,16)
InChIKeyRZYJYGQDMXWDJO-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.86
Rot. Bonds4

About 2-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)-5-sulfanylbenzamide

2-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)-5-sulfanylbenzamide (PubChem CID 107032027) has the molecular formula C12H16FNO2S and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)-5-sulfanylbenzamide.

Molecular Properties

Compound Name2-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)-5-sulfanylbenzamide
PubChem CID107032027
Molecular FormulaC12H16FNO2S
Molecular Weight257.33 g/mol
Exact Mass257.09
IUPAC Name2-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)-5-sulfanylbenzamide
SMILESCC(C)C(CO)NC(=O)c1cc(S)ccc1F
InChIInChI=1S/C12H16FNO2S/c1-7(2)11(6-15)14-12(16)9-5-8(17)3-4-10(9)13/h3-5,7,11,15,17H,6H2,1-2H3,(H,14,16)
InChIKeyRZYJYGQDMXWDJO-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

5-chloro-2-fluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide
CID 79249540
2-bromo-N-(1-hydroxy-3-methylbutan-2-yl)-5-sulfanylbenzamide
CID 107032026
2-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-5-sulfanylbenzamide
CID 106357978
2,3-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide
CID 79249315
4-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-methylbenzamide
CID 91660036
2,4-dichloro-5-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)benzamide
CID 79252938
5-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)-2-methylbenzamide
CID 79252704
2-chloro-3-fluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide
CID 81461590
2-fluoro-N-(1-piperidin-1-ylpropan-2-yl)-5-sulfanylbenzamide
CID 107025381
2,6-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide
CID 79253084
2-fluoro-5-sulfanyl-N-(1-thiophen-3-ylethyl)benzamide
CID 107028724
3,5-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide
CID 79247363

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)-5-sulfanylbenzamide?
The IUPAC name of 2-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)-5-sulfanylbenzamide (CID 107032027) is 2-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)-5-sulfanylbenzamide.
What is the SMILES notation for 2-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)-5-sulfanylbenzamide?
The canonical SMILES for 2-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)-5-sulfanylbenzamide is CC(C)C(CO)NC(=O)c1cc(S)ccc1F.
What is the InChIKey of 2-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)-5-sulfanylbenzamide?
The InChIKey is RZYJYGQDMXWDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2S/c1-7(2)11(6-15)14-12(16)9-5-8(17)3-4-10(9)13/h3-5,7,11,15,17H,6H2,1-2H3,(H,14,16).
What are the key properties of 2-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)-5-sulfanylbenzamide?
2-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)-5-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 2-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)-5-sulfanylbenzamide is sourced from PubChem (CID 107032027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).