4-fluoro-N-(1-hydroxypropan-2-yl)-3-sulfanylbenzamide

C10H12FNO2S — CID 107029570

IUPAC4-fluoro-N-(1-hydroxypropan-2-yl)-3-sulfanylbenzamide
SMILESCC(CO)NC(=O)c1ccc(F)c(S)c1
InChIInChI=1S/C10H12FNO2S/c1-6(5-13)12-10(14)7-2-3-8(11)9(15)4-7/h2-4,6,13,15H,5H2,1H3,(H,12,14)
InChIKeyKSBMSQBQFOSXAV-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.23
Rot. Bonds3

About 4-fluoro-N-(1-hydroxypropan-2-yl)-3-sulfanylbenzamide

4-fluoro-N-(1-hydroxypropan-2-yl)-3-sulfanylbenzamide (PubChem CID 107029570) has the molecular formula C10H12FNO2S and a molecular weight of 229.28 g/mol. Its IUPAC name is 4-fluoro-N-(1-hydroxypropan-2-yl)-3-sulfanylbenzamide.

Molecular Properties

Compound Name4-fluoro-N-(1-hydroxypropan-2-yl)-3-sulfanylbenzamide
PubChem CID107029570
Molecular FormulaC10H12FNO2S
Molecular Weight229.28 g/mol
Exact Mass229.06
IUPAC Name4-fluoro-N-(1-hydroxypropan-2-yl)-3-sulfanylbenzamide
SMILESCC(CO)NC(=O)c1ccc(F)c(S)c1
InChIInChI=1S/C10H12FNO2S/c1-6(5-13)12-10(14)7-2-3-8(11)9(15)4-7/h2-4,6,13,15H,5H2,1H3,(H,12,14)
InChIKeyKSBMSQBQFOSXAV-UHFFFAOYSA-N
XLogP1.23
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.23
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-(4-hydroxy-3-methylbutan-2-yl)-3-sulfanylbenzamide
CID 107035469
4-fluoro-N-(1-methoxypropan-2-yl)-3-sulfanylbenzamide
CID 107020016
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
3-acetamido-4-fluoro-N-(1-hydroxypropan-2-yl)benzamide
CID 110903075
3-fluoro-N-[(2R)-1-hydroxypropan-2-yl]-4-methylbenzamide
CID 79031074
4-fluoro-N-[(2R)-1-hydroxypropan-2-yl]-3-methoxybenzamide
CID 81284566
N-but-3-yn-2-yl-4-fluoro-3-sulfanylbenzamide
CID 107036265
4-fluoro-N-(1-imidazol-1-ylpropan-2-yl)-3-sulfanylbenzamide
CID 107025352
3-hydroxy-N-[(2R)-1-hydroxypropan-2-yl]-4-methylbenzamide
CID 79030846
4-fluoro-N-propyl-3-sulfanylbenzamide
CID 107019371

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(1-hydroxypropan-2-yl)-3-sulfanylbenzamide?
The IUPAC name of 4-fluoro-N-(1-hydroxypropan-2-yl)-3-sulfanylbenzamide (CID 107029570) is 4-fluoro-N-(1-hydroxypropan-2-yl)-3-sulfanylbenzamide.
What is the SMILES notation for 4-fluoro-N-(1-hydroxypropan-2-yl)-3-sulfanylbenzamide?
The canonical SMILES for 4-fluoro-N-(1-hydroxypropan-2-yl)-3-sulfanylbenzamide is CC(CO)NC(=O)c1ccc(F)c(S)c1.
What is the InChIKey of 4-fluoro-N-(1-hydroxypropan-2-yl)-3-sulfanylbenzamide?
The InChIKey is KSBMSQBQFOSXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO2S/c1-6(5-13)12-10(14)7-2-3-8(11)9(15)4-7/h2-4,6,13,15H,5H2,1H3,(H,12,14).
What are the key properties of 4-fluoro-N-(1-hydroxypropan-2-yl)-3-sulfanylbenzamide?
4-fluoro-N-(1-hydroxypropan-2-yl)-3-sulfanylbenzamide has a molecular weight of 229.28 g/mol, XLogP of 1.23, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(1-hydroxypropan-2-yl)-3-sulfanylbenzamide is sourced from PubChem (CID 107029570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).