3-(2-fluorophenyl)sulfanyl-N-(3-hydroxypropyl)propanamide

C12H16FNO2S — CID 43417674

IUPAC3-(2-fluorophenyl)sulfanyl-N-(3-hydroxypropyl)propanamide
SMILESO=C(CCSc1ccccc1F)NCCCO
InChIInChI=1S/C12H16FNO2S/c13-10-4-1-2-5-11(10)17-9-6-12(16)14-7-3-8-15/h1-2,4-5,15H,3,6-9H2,(H,14,16)
InChIKeyGHXGXZPTQBNIRT-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.81
Rot. Bonds7

About 3-(2-fluorophenyl)sulfanyl-N-(3-hydroxypropyl)propanamide

3-(2-fluorophenyl)sulfanyl-N-(3-hydroxypropyl)propanamide (PubChem CID 43417674) has the molecular formula C12H16FNO2S and a molecular weight of 257.33 g/mol. Its IUPAC name is 3-(2-fluorophenyl)sulfanyl-N-(3-hydroxypropyl)propanamide.

Molecular Properties

Compound Name3-(2-fluorophenyl)sulfanyl-N-(3-hydroxypropyl)propanamide
PubChem CID43417674
Molecular FormulaC12H16FNO2S
Molecular Weight257.33 g/mol
Exact Mass257.09
IUPAC Name3-(2-fluorophenyl)sulfanyl-N-(3-hydroxypropyl)propanamide
SMILESO=C(CCSc1ccccc1F)NCCCO
InChIInChI=1S/C12H16FNO2S/c13-10-4-1-2-5-11(10)17-9-6-12(16)14-7-3-8-15/h1-2,4-5,15H,3,6-9H2,(H,14,16)
InChIKeyGHXGXZPTQBNIRT-UHFFFAOYSA-N
XLogP1.81
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-fluorophenyl)sulfanyl-N-[2-(methylamino)ethyl]propanamide
CID 119502265
3-(2-fluorophenyl)sulfanyl-N-[4-(N-methylanilino)butyl]propanamide
CID 60566492
N-[2-[3-(2-fluorophenyl)sulfanylpropanoylamino]ethyl]furan-2-carboxamide
CID 34452082
3-(2-fluorophenyl)sulfanylpropanehydrazide
CID 43236853
2-[[2-[3-(2-fluorophenyl)sulfanylpropanoylamino]acetyl]amino]acetic acid
CID 43465386
3-(2-fluorophenyl)sulfanyl-N-[(2R)-2-hydroxypropyl]propanamide
CID 83032259
1-[[3-(2-fluorophenyl)sulfanylpropanoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115449302
(2S)-2-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-hydroxypropanoic acid
CID 61152189
3-(2-fluorophenyl)sulfanyl-N-[(2S)-1-hydroxybutan-2-yl]propanamide
CID 93041484
3-(4-bromophenyl)sulfanyl-N-(3-hydroxypropyl)propanamide
CID 110902902
3-(2-fluorophenyl)sulfanyl-N-[2-(2-methoxy-5-methylphenyl)ethyl]propanamide
CID 38712022
2-[3-(2-fluorophenyl)sulfanylpropanoylamino]oxyacetic acid
CID 63930983

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)sulfanyl-N-(3-hydroxypropyl)propanamide?
The IUPAC name of 3-(2-fluorophenyl)sulfanyl-N-(3-hydroxypropyl)propanamide (CID 43417674) is 3-(2-fluorophenyl)sulfanyl-N-(3-hydroxypropyl)propanamide.
What is the SMILES notation for 3-(2-fluorophenyl)sulfanyl-N-(3-hydroxypropyl)propanamide?
The canonical SMILES for 3-(2-fluorophenyl)sulfanyl-N-(3-hydroxypropyl)propanamide is O=C(CCSc1ccccc1F)NCCCO.
What is the InChIKey of 3-(2-fluorophenyl)sulfanyl-N-(3-hydroxypropyl)propanamide?
The InChIKey is GHXGXZPTQBNIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2S/c13-10-4-1-2-5-11(10)17-9-6-12(16)14-7-3-8-15/h1-2,4-5,15H,3,6-9H2,(H,14,16).
What are the key properties of 3-(2-fluorophenyl)sulfanyl-N-(3-hydroxypropyl)propanamide?
3-(2-fluorophenyl)sulfanyl-N-(3-hydroxypropyl)propanamide has a molecular weight of 257.33 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)sulfanyl-N-(3-hydroxypropyl)propanamide is sourced from PubChem (CID 43417674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).