(2E)-1-(4-methylphenyl)-2-(3H-thiophen-2-ylidene)ethanone

C13H12OS — CID 44721333

IUPAC(2E)-1-(4-methylphenyl)-2-(3H-thiophen-2-ylidene)ethanone
SMILESCc1ccc(C(=O)/C=C2\CC=CS2)cc1
InChIInChI=1S/C13H12OS/c1-10-4-6-11(7-5-10)13(14)9-12-3-2-8-15-12/h2,4-9H,3H2,1H3/b12-9+
InChIKeyPVJIXKBKBXKUDM-FMIVXFBMSA-N
MW216.31 g/mol
LogP3.71
Rot. Bonds2

About (2E)-1-(4-methylphenyl)-2-(3H-thiophen-2-ylidene)ethanone

(2E)-1-(4-methylphenyl)-2-(3H-thiophen-2-ylidene)ethanone (PubChem CID 44721333) has the molecular formula C13H12OS and a molecular weight of 216.31 g/mol. Its IUPAC name is (2E)-1-(4-methylphenyl)-2-(3H-thiophen-2-ylidene)ethanone.

Molecular Properties

Compound Name(2E)-1-(4-methylphenyl)-2-(3H-thiophen-2-ylidene)ethanone
PubChem CID44721333
Molecular FormulaC13H12OS
Molecular Weight216.31 g/mol
Exact Mass216.06
IUPAC Name(2E)-1-(4-methylphenyl)-2-(3H-thiophen-2-ylidene)ethanone
SMILESCc1ccc(C(=O)/C=C2\CC=CS2)cc1
InChIInChI=1S/C13H12OS/c1-10-4-6-11(7-5-10)13(14)9-12-3-2-8-15-12/h2,4-9H,3H2,1H3/b12-9+
InChIKeyPVJIXKBKBXKUDM-FMIVXFBMSA-N
XLogP3.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 53.71
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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Related Compounds

(Z)-1,3-bis(4-methylphenyl)but-2-en-1-one
CID 98548443
3-(dimethylamino)-1-(4-methylphenyl)but-2-en-1-one
CID 53395942
(E)-1-(4-methylphenyl)-3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-en-1-one
CID 5370790
1-(4-methylphenyl)buta-2,3-dien-1-one
CID 15525531
2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)ethanone
CID 4702134
azanium 4-methylbenzoate
CID 67114247
gadolinium(3+);tris(4-methylbenzoate)
CID 159199337
mercury(2+);bis(4-methylbenzoate)
CID 22604467
(Z)-1-(4-methylphenyl)pent-2-en-1-one
CID 11672749
(2E)-2-(1-methylimidazolidin-2-ylidene)-1-(4-methylphenyl)ethanone
CID 11806109
1-(4-methylphenyl)-4-naphthalen-2-ylbut-2-ene-1,4-dione
CID 139710300
(Z)-3-(dimethylamino)-1-(4-methylphenyl)-3-methylsulfanylprop-2-en-1-one
CID 134891951

Frequently Asked Questions

What is the IUPAC name of (2E)-1-(4-methylphenyl)-2-(3H-thiophen-2-ylidene)ethanone?
The IUPAC name of (2E)-1-(4-methylphenyl)-2-(3H-thiophen-2-ylidene)ethanone (CID 44721333) is (2E)-1-(4-methylphenyl)-2-(3H-thiophen-2-ylidene)ethanone.
What is the SMILES notation for (2E)-1-(4-methylphenyl)-2-(3H-thiophen-2-ylidene)ethanone?
The canonical SMILES for (2E)-1-(4-methylphenyl)-2-(3H-thiophen-2-ylidene)ethanone is Cc1ccc(C(=O)/C=C2\CC=CS2)cc1.
What is the InChIKey of (2E)-1-(4-methylphenyl)-2-(3H-thiophen-2-ylidene)ethanone?
The InChIKey is PVJIXKBKBXKUDM-FMIVXFBMSA-N. The full InChI is InChI=1S/C13H12OS/c1-10-4-6-11(7-5-10)13(14)9-12-3-2-8-15-12/h2,4-9H,3H2,1H3/b12-9+.
What are the key properties of (2E)-1-(4-methylphenyl)-2-(3H-thiophen-2-ylidene)ethanone?
(2E)-1-(4-methylphenyl)-2-(3H-thiophen-2-ylidene)ethanone has a molecular weight of 216.31 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-(4-methylphenyl)-2-(3H-thiophen-2-ylidene)ethanone is sourced from PubChem (CID 44721333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).