N-[4-(4-sulfanylphenyl)but-3-enyl]acetamide

C12H15NOS — CID 170488071

IUPACN-[4-(4-sulfanylphenyl)but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1ccc(S)cc1
InChIInChI=1S/C12H15NOS/c1-10(14)13-9-3-2-4-11-5-7-12(15)8-6-11/h2,4-8,15H,3,9H2,1H3,(H,13,14)
InChIKeyQAHJNWUELMGGFB-UHFFFAOYSA-N
MW221.33 g/mol
LogP2.51
Rot. Bonds4

About N-[4-(4-sulfanylphenyl)but-3-enyl]acetamide

N-[4-(4-sulfanylphenyl)but-3-enyl]acetamide (PubChem CID 170488071) has the molecular formula C12H15NOS and a molecular weight of 221.33 g/mol. Its IUPAC name is N-[4-(4-sulfanylphenyl)but-3-enyl]acetamide.

Molecular Properties

Compound NameN-[4-(4-sulfanylphenyl)but-3-enyl]acetamide
PubChem CID170488071
Molecular FormulaC12H15NOS
Molecular Weight221.33 g/mol
Exact Mass221.09
IUPAC NameN-[4-(4-sulfanylphenyl)but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1ccc(S)cc1
InChIInChI=1S/C12H15NOS/c1-10(14)13-9-3-2-4-11-5-7-12(15)8-6-11/h2,4-8,15H,3,9H2,1H3,(H,13,14)
InChIKeyQAHJNWUELMGGFB-UHFFFAOYSA-N
XLogP2.51
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-ethylphenyl)but-3-enyl]acetamide
CID 170488200
N-[4-[4-(chloromethyl)phenyl]but-3-enyl]acetamide
CID 170488172
N-[4-[4-(hydrazinecarbonyl)phenyl]but-3-enyl]acetamide
CID 170489043
N-[4-(4-nitrophenyl)but-3-enyl]acetamide
CID 170488748
N-[4-(4-acetamidobut-1-enyl)phenyl]-3-oxobutanamide
CID 170489616
N-[4-(4-sulfamoylphenyl)but-3-enyl]acetamide
CID 170489078
N-[4-(3-amino-4-methylphenyl)but-3-enyl]acetamide
CID 170488388
N-[4-(3-amino-4-hydroxyphenyl)but-3-enyl]acetamide
CID 170488438
N-[4-(3-fluoro-4-methylphenyl)but-3-enyl]acetamide
CID 170488192
N-[4-(2-methyl-4-pyridinyl)but-3-enyl]acetamide
CID 170488142
N-[4-(3-methylphenyl)but-3-enyl]acetamide
CID 170488073
N-[4-(7-hydroxynaphthalen-2-yl)but-3-enyl]acetamide
CID 170489391

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-sulfanylphenyl)but-3-enyl]acetamide?
The IUPAC name of N-[4-(4-sulfanylphenyl)but-3-enyl]acetamide (CID 170488071) is N-[4-(4-sulfanylphenyl)but-3-enyl]acetamide.
What is the SMILES notation for N-[4-(4-sulfanylphenyl)but-3-enyl]acetamide?
The canonical SMILES for N-[4-(4-sulfanylphenyl)but-3-enyl]acetamide is CC(=O)NCCC=Cc1ccc(S)cc1.
What is the InChIKey of N-[4-(4-sulfanylphenyl)but-3-enyl]acetamide?
The InChIKey is QAHJNWUELMGGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS/c1-10(14)13-9-3-2-4-11-5-7-12(15)8-6-11/h2,4-8,15H,3,9H2,1H3,(H,13,14).
What are the key properties of N-[4-(4-sulfanylphenyl)but-3-enyl]acetamide?
N-[4-(4-sulfanylphenyl)but-3-enyl]acetamide has a molecular weight of 221.33 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-sulfanylphenyl)but-3-enyl]acetamide is sourced from PubChem (CID 170488071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).