4-fluoro-N-pent-4-en-2-yl-3-sulfanylbenzamide

C12H14FNOS — CID 107035149

IUPAC4-fluoro-N-pent-4-en-2-yl-3-sulfanylbenzamide
SMILESC=CCC(C)NC(=O)c1ccc(F)c(S)c1
InChIInChI=1S/C12H14FNOS/c1-3-4-8(2)14-12(15)9-5-6-10(13)11(16)7-9/h3,5-8,16H,1,4H2,2H3,(H,14,15)
InChIKeyMWTIKVCTMMTWCV-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.81
Rot. Bonds4

About 4-fluoro-N-pent-4-en-2-yl-3-sulfanylbenzamide

4-fluoro-N-pent-4-en-2-yl-3-sulfanylbenzamide (PubChem CID 107035149) has the molecular formula C12H14FNOS and a molecular weight of 239.31 g/mol. Its IUPAC name is 4-fluoro-N-pent-4-en-2-yl-3-sulfanylbenzamide.

Molecular Properties

Compound Name4-fluoro-N-pent-4-en-2-yl-3-sulfanylbenzamide
PubChem CID107035149
Molecular FormulaC12H14FNOS
Molecular Weight239.31 g/mol
Exact Mass239.08
IUPAC Name4-fluoro-N-pent-4-en-2-yl-3-sulfanylbenzamide
SMILESC=CCC(C)NC(=O)c1ccc(F)c(S)c1
InChIInChI=1S/C12H14FNOS/c1-3-4-8(2)14-12(15)9-5-6-10(13)11(16)7-9/h3,5-8,16H,1,4H2,2H3,(H,14,15)
InChIKeyMWTIKVCTMMTWCV-UHFFFAOYSA-N
XLogP2.81
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-pent-4-en-2-ylbenzamide
CID 115631330
4-fluoro-N-(1-methoxypropan-2-yl)-3-sulfanylbenzamide
CID 107020016
N-(4-ethylsulfanylbutan-2-yl)-4-fluoro-3-sulfanylbenzamide
CID 107036007
3,4,5-trifluoro-N-pent-4-en-2-ylbenzamide
CID 115631311
N-[4-(dimethylamino)butan-2-yl]-4-fluoro-3-sulfanylbenzamide
CID 107025789
N-but-3-yn-2-yl-4-fluoro-3-sulfanylbenzamide
CID 107036265
2-fluoro-N-pent-4-en-2-ylpyridine-4-carboxamide
CID 115631310
4-fluoro-N-(4-hydroxy-3-methylbutan-2-yl)-3-sulfanylbenzamide
CID 107035469
3-hydroxy-4-methyl-N-pent-4-en-2-ylbenzamide
CID 115993829
3-hydroxy-4-iodo-N-pent-4-en-2-ylbenzamide
CID 104628600
3,5-dihydroxy-N-pent-4-en-2-ylbenzamide
CID 104939027

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-pent-4-en-2-yl-3-sulfanylbenzamide?
The IUPAC name of 4-fluoro-N-pent-4-en-2-yl-3-sulfanylbenzamide (CID 107035149) is 4-fluoro-N-pent-4-en-2-yl-3-sulfanylbenzamide.
What is the SMILES notation for 4-fluoro-N-pent-4-en-2-yl-3-sulfanylbenzamide?
The canonical SMILES for 4-fluoro-N-pent-4-en-2-yl-3-sulfanylbenzamide is C=CCC(C)NC(=O)c1ccc(F)c(S)c1.
What is the InChIKey of 4-fluoro-N-pent-4-en-2-yl-3-sulfanylbenzamide?
The InChIKey is MWTIKVCTMMTWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNOS/c1-3-4-8(2)14-12(15)9-5-6-10(13)11(16)7-9/h3,5-8,16H,1,4H2,2H3,(H,14,15).
What are the key properties of 4-fluoro-N-pent-4-en-2-yl-3-sulfanylbenzamide?
4-fluoro-N-pent-4-en-2-yl-3-sulfanylbenzamide has a molecular weight of 239.31 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-pent-4-en-2-yl-3-sulfanylbenzamide is sourced from PubChem (CID 107035149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).