1-(2-sulfanylphenyl)-3-thiophen-2-ylpropane-1,3-dione

C13H10O2S2 — CID 154715547

IUPAC1-(2-sulfanylphenyl)-3-thiophen-2-ylpropane-1,3-dione
SMILESO=C(CC(=O)c1ccccc1S)c1cccs1
InChIInChI=1S/C13H10O2S2/c14-10(9-4-1-2-5-12(9)16)8-11(15)13-6-3-7-17-13/h1-7,16H,8H2
InChIKeyVYVXEKBPFOKTOG-UHFFFAOYSA-N
MW262.36 g/mol
LogP3.49
Rot. Bonds4

About 1-(2-sulfanylphenyl)-3-thiophen-2-ylpropane-1,3-dione

1-(2-sulfanylphenyl)-3-thiophen-2-ylpropane-1,3-dione (PubChem CID 154715547) has the molecular formula C13H10O2S2 and a molecular weight of 262.36 g/mol. Its IUPAC name is 1-(2-sulfanylphenyl)-3-thiophen-2-ylpropane-1,3-dione.

Molecular Properties

Compound Name1-(2-sulfanylphenyl)-3-thiophen-2-ylpropane-1,3-dione
PubChem CID154715547
Molecular FormulaC13H10O2S2
Molecular Weight262.36 g/mol
Exact Mass262.01
IUPAC Name1-(2-sulfanylphenyl)-3-thiophen-2-ylpropane-1,3-dione
SMILESO=C(CC(=O)c1ccccc1S)c1cccs1
InChIInChI=1S/C13H10O2S2/c14-10(9-4-1-2-5-12(9)16)8-11(15)13-6-3-7-17-13/h1-7,16H,8H2
InChIKeyVYVXEKBPFOKTOG-UHFFFAOYSA-N
XLogP3.49
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,4-dioxo-4-thiophen-2-ylbutanoic acid
CID 2771674
amino 3-oxo-3-thiophen-2-ylpropanoate
CID 68635142
europium;1-(4-fluorophenyl)-3-thiophen-2-ylpropane-1,3-dione
CID 157335642
1-thiophen-2-ylpropan-1-one
CID 26179
dimethyl-(2-oxo-2-thiophen-2-ylethyl)sulfanium
CID 5200476
3-methyl-N-(2-oxo-2-thiophen-2-ylethyl)butanamide
CID 94259803
1-[4-(difluoromethoxy)phenyl]-3-thiophen-2-ylpropane-1,3-dione
CID 18175410
2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-3-sulfanylpropanoic acid
CID 108796380
1-N',4-N'-bis(thiophene-2-carbonyl)butanedihydrazide
CID 3715888
N,N-diethyl-3-oxo-3-thiophen-2-ylpropanamide
CID 22925217
4-oxo-N-[(1S)-1-phenylethyl]-4-thiophen-2-ylbutanamide
CID 2704695
2-[[(1S)-1-phenylethyl]amino]-1-thiophen-2-ylethanone
CID 2385109

Frequently Asked Questions

What is the IUPAC name of 1-(2-sulfanylphenyl)-3-thiophen-2-ylpropane-1,3-dione?
The IUPAC name of 1-(2-sulfanylphenyl)-3-thiophen-2-ylpropane-1,3-dione (CID 154715547) is 1-(2-sulfanylphenyl)-3-thiophen-2-ylpropane-1,3-dione.
What is the SMILES notation for 1-(2-sulfanylphenyl)-3-thiophen-2-ylpropane-1,3-dione?
The canonical SMILES for 1-(2-sulfanylphenyl)-3-thiophen-2-ylpropane-1,3-dione is O=C(CC(=O)c1ccccc1S)c1cccs1.
What is the InChIKey of 1-(2-sulfanylphenyl)-3-thiophen-2-ylpropane-1,3-dione?
The InChIKey is VYVXEKBPFOKTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O2S2/c14-10(9-4-1-2-5-12(9)16)8-11(15)13-6-3-7-17-13/h1-7,16H,8H2.
What are the key properties of 1-(2-sulfanylphenyl)-3-thiophen-2-ylpropane-1,3-dione?
1-(2-sulfanylphenyl)-3-thiophen-2-ylpropane-1,3-dione has a molecular weight of 262.36 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-sulfanylphenyl)-3-thiophen-2-ylpropane-1,3-dione is sourced from PubChem (CID 154715547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).