2-benzyl-1-thiophen-3-ylprop-2-en-1-one

C14H12OS — CID 3007420

IUPAC2-benzyl-1-thiophen-3-ylprop-2-en-1-one
SMILESC=C(Cc1ccccc1)C(=O)c1ccsc1
InChIInChI=1S/C14H12OS/c1-11(9-12-5-3-2-4-6-12)14(15)13-7-8-16-10-13/h2-8,10H,1,9H2
InChIKeyIPBKSFACAOIGOI-UHFFFAOYSA-N
MW228.32 g/mol
LogP3.73
Rot. Bonds4

About 2-benzyl-1-thiophen-3-ylprop-2-en-1-one

2-benzyl-1-thiophen-3-ylprop-2-en-1-one (PubChem CID 3007420) has the molecular formula C14H12OS and a molecular weight of 228.32 g/mol. Its IUPAC name is 2-benzyl-1-thiophen-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name2-benzyl-1-thiophen-3-ylprop-2-en-1-one
PubChem CID3007420
Molecular FormulaC14H12OS
Molecular Weight228.32 g/mol
Exact Mass228.06
IUPAC Name2-benzyl-1-thiophen-3-ylprop-2-en-1-one
SMILESC=C(Cc1ccccc1)C(=O)c1ccsc1
InChIInChI=1S/C14H12OS/c1-11(9-12-5-3-2-4-6-12)14(15)13-7-8-16-10-13/h2-8,10H,1,9H2
InChIKeyIPBKSFACAOIGOI-UHFFFAOYSA-N
XLogP3.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-thiophen-3-ylprop-2-en-1-one?
The IUPAC name of 2-benzyl-1-thiophen-3-ylprop-2-en-1-one (CID 3007420) is 2-benzyl-1-thiophen-3-ylprop-2-en-1-one.
What is the SMILES notation for 2-benzyl-1-thiophen-3-ylprop-2-en-1-one?
The canonical SMILES for 2-benzyl-1-thiophen-3-ylprop-2-en-1-one is C=C(Cc1ccccc1)C(=O)c1ccsc1.
What is the InChIKey of 2-benzyl-1-thiophen-3-ylprop-2-en-1-one?
The InChIKey is IPBKSFACAOIGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12OS/c1-11(9-12-5-3-2-4-6-12)14(15)13-7-8-16-10-13/h2-8,10H,1,9H2.
What are the key properties of 2-benzyl-1-thiophen-3-ylprop-2-en-1-one?
2-benzyl-1-thiophen-3-ylprop-2-en-1-one has a molecular weight of 228.32 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-thiophen-3-ylprop-2-en-1-one is sourced from PubChem (CID 3007420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).