3-(3-fluorophenyl)-N-[(4-hydroxythian-4-yl)methyl]but-2-enamide

C16H20FNO2S — CID 111484871

IUPAC3-(3-fluorophenyl)-N-[(4-hydroxythian-4-yl)methyl]but-2-enamide
SMILESCC(=CC(=O)NCC1(O)CCSCC1)c1cccc(F)c1
InChIInChI=1S/C16H20FNO2S/c1-12(13-3-2-4-14(17)10-13)9-15(19)18-11-16(20)5-7-21-8-6-16/h2-4,9-10,20H,5-8,11H2,1H3,(H,18,19)
InChIKeyBSCZPSWWHSJUKW-UHFFFAOYSA-N
MW309.41 g/mol
LogP2.60
Rot. Bonds4

About 3-(3-fluorophenyl)-N-[(4-hydroxythian-4-yl)methyl]but-2-enamide

3-(3-fluorophenyl)-N-[(4-hydroxythian-4-yl)methyl]but-2-enamide (PubChem CID 111484871) has the molecular formula C16H20FNO2S and a molecular weight of 309.41 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-N-[(4-hydroxythian-4-yl)methyl]but-2-enamide.

Molecular Properties

Compound Name3-(3-fluorophenyl)-N-[(4-hydroxythian-4-yl)methyl]but-2-enamide
PubChem CID111484871
Molecular FormulaC16H20FNO2S
Molecular Weight309.41 g/mol
Exact Mass309.12
IUPAC Name3-(3-fluorophenyl)-N-[(4-hydroxythian-4-yl)methyl]but-2-enamide
SMILESCC(=CC(=O)NCC1(O)CCSCC1)c1cccc(F)c1
InChIInChI=1S/C16H20FNO2S/c1-12(13-3-2-4-14(17)10-13)9-15(19)18-11-16(20)5-7-21-8-6-16/h2-4,9-10,20H,5-8,11H2,1H3,(H,18,19)
InChIKeyBSCZPSWWHSJUKW-UHFFFAOYSA-N
XLogP2.60
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-fluorophenyl)-N-[(1-hydroxycyclobutyl)methyl]but-2-enamide
CID 111539632
4-fluoro-N-[(4-hydroxythian-4-yl)methyl]benzamide
CID 111484978
(Z)-3-(3-fluorophenyl)-N-[3-[(R)-methylsulfinyl]propyl]but-2-enamide
CID 95621354
2,6-difluoro-N-[(3-hydroxythiolan-3-yl)methyl]benzamide
CID 111597077
2-fluoro-N-[(4-hydroxythian-4-yl)methyl]-5-methylbenzamide
CID 71989711
4-fluoro-N-[(4-hydroxythian-4-yl)methyl]-3-methylbenzamide
CID 111484729
3-(2,4-dimethylphenyl)-N-[(4-hydroxythian-4-yl)methyl]prop-2-enamide
CID 111486575
(Z)-3-(3-fluorophenyl)-N-[3-(2-hydroxyethoxy)propyl]but-2-enamide
CID 110022218
(Z)-N-[(2,5-dimethylfuran-3-yl)methyl]-3-(3-fluorophenyl)but-2-enamide
CID 86950457
3-(3-fluorophenyl)-N-[2-hydroxy-3-(2-methylpropoxy)propyl]but-2-enamide
CID 111697749
4-ethyl-N-[(4-hydroxythian-4-yl)methyl]benzamide
CID 111484723
4-(3-fluoroanilino)thiane-4-carboxamide
CID 61319216

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-N-[(4-hydroxythian-4-yl)methyl]but-2-enamide?
The IUPAC name of 3-(3-fluorophenyl)-N-[(4-hydroxythian-4-yl)methyl]but-2-enamide (CID 111484871) is 3-(3-fluorophenyl)-N-[(4-hydroxythian-4-yl)methyl]but-2-enamide.
What is the SMILES notation for 3-(3-fluorophenyl)-N-[(4-hydroxythian-4-yl)methyl]but-2-enamide?
The canonical SMILES for 3-(3-fluorophenyl)-N-[(4-hydroxythian-4-yl)methyl]but-2-enamide is CC(=CC(=O)NCC1(O)CCSCC1)c1cccc(F)c1.
What is the InChIKey of 3-(3-fluorophenyl)-N-[(4-hydroxythian-4-yl)methyl]but-2-enamide?
The InChIKey is BSCZPSWWHSJUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO2S/c1-12(13-3-2-4-14(17)10-13)9-15(19)18-11-16(20)5-7-21-8-6-16/h2-4,9-10,20H,5-8,11H2,1H3,(H,18,19).
What are the key properties of 3-(3-fluorophenyl)-N-[(4-hydroxythian-4-yl)methyl]but-2-enamide?
3-(3-fluorophenyl)-N-[(4-hydroxythian-4-yl)methyl]but-2-enamide has a molecular weight of 309.41 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-N-[(4-hydroxythian-4-yl)methyl]but-2-enamide is sourced from PubChem (CID 111484871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).