N-(3-phenylsulfanylbuta-1,3-dien-2-yl)acetamide

C12H13NOS — CID 10798920

IUPACN-(3-phenylsulfanylbuta-1,3-dien-2-yl)acetamide
SMILESC=C(NC(C)=O)C(=C)Sc1ccccc1
InChIInChI=1S/C12H13NOS/c1-9(13-11(3)14)10(2)15-12-7-5-4-6-8-12/h4-8H,1-2H2,3H3,(H,13,14)
InChIKeyQJWYMVJOSDUMAU-UHFFFAOYSA-N
MW219.31 g/mol
LogP2.94
Rot. Bonds4

About N-(3-phenylsulfanylbuta-1,3-dien-2-yl)acetamide

N-(3-phenylsulfanylbuta-1,3-dien-2-yl)acetamide (PubChem CID 10798920) has the molecular formula C12H13NOS and a molecular weight of 219.31 g/mol. Its IUPAC name is N-(3-phenylsulfanylbuta-1,3-dien-2-yl)acetamide.

Molecular Properties

Compound NameN-(3-phenylsulfanylbuta-1,3-dien-2-yl)acetamide
PubChem CID10798920
Molecular FormulaC12H13NOS
Molecular Weight219.31 g/mol
Exact Mass219.07
IUPAC NameN-(3-phenylsulfanylbuta-1,3-dien-2-yl)acetamide
SMILESC=C(NC(C)=O)C(=C)Sc1ccccc1
InChIInChI=1S/C12H13NOS/c1-9(13-11(3)14)10(2)15-12-7-5-4-6-8-12/h4-8H,1-2H2,3H3,(H,13,14)
InChIKeyQJWYMVJOSDUMAU-UHFFFAOYSA-N
XLogP2.94
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-phenylsulfanylbuta-1,3-dien-2-yl)acetamide?
The IUPAC name of N-(3-phenylsulfanylbuta-1,3-dien-2-yl)acetamide (CID 10798920) is N-(3-phenylsulfanylbuta-1,3-dien-2-yl)acetamide.
What is the SMILES notation for N-(3-phenylsulfanylbuta-1,3-dien-2-yl)acetamide?
The canonical SMILES for N-(3-phenylsulfanylbuta-1,3-dien-2-yl)acetamide is C=C(NC(C)=O)C(=C)Sc1ccccc1.
What is the InChIKey of N-(3-phenylsulfanylbuta-1,3-dien-2-yl)acetamide?
The InChIKey is QJWYMVJOSDUMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NOS/c1-9(13-11(3)14)10(2)15-12-7-5-4-6-8-12/h4-8H,1-2H2,3H3,(H,13,14).
What are the key properties of N-(3-phenylsulfanylbuta-1,3-dien-2-yl)acetamide?
N-(3-phenylsulfanylbuta-1,3-dien-2-yl)acetamide has a molecular weight of 219.31 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-phenylsulfanylbuta-1,3-dien-2-yl)acetamide is sourced from PubChem (CID 10798920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).