1-[5-(3-sulfanylprop-1-enyl)thiophen-2-yl]ethanone

C9H10OS2 — CID 169454745

IUPAC1-[5-(3-sulfanylprop-1-enyl)thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(C=CCS)s1
InChIInChI=1S/C9H10OS2/c1-7(10)9-5-4-8(12-9)3-2-6-11/h2-5,11H,6H2,1H3
InChIKeyVIVMQYHDUQJJMS-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.89
Rot. Bonds3

About 1-[5-(3-sulfanylprop-1-enyl)thiophen-2-yl]ethanone

1-[5-(3-sulfanylprop-1-enyl)thiophen-2-yl]ethanone (PubChem CID 169454745) has the molecular formula C9H10OS2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 1-[5-(3-sulfanylprop-1-enyl)thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(3-sulfanylprop-1-enyl)thiophen-2-yl]ethanone
PubChem CID169454745
Molecular FormulaC9H10OS2
Molecular Weight198.31 g/mol
Exact Mass198.02
IUPAC Name1-[5-(3-sulfanylprop-1-enyl)thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(C=CCS)s1
InChIInChI=1S/C9H10OS2/c1-7(10)9-5-4-8(12-9)3-2-6-11/h2-5,11H,6H2,1H3
InChIKeyVIVMQYHDUQJJMS-UHFFFAOYSA-N
XLogP2.89
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-sulfanylprop-1-enyl)thiophen-2-yl]ethanone?
The IUPAC name of 1-[5-(3-sulfanylprop-1-enyl)thiophen-2-yl]ethanone (CID 169454745) is 1-[5-(3-sulfanylprop-1-enyl)thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-(3-sulfanylprop-1-enyl)thiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-(3-sulfanylprop-1-enyl)thiophen-2-yl]ethanone is CC(=O)c1ccc(C=CCS)s1.
What is the InChIKey of 1-[5-(3-sulfanylprop-1-enyl)thiophen-2-yl]ethanone?
The InChIKey is VIVMQYHDUQJJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10OS2/c1-7(10)9-5-4-8(12-9)3-2-6-11/h2-5,11H,6H2,1H3.
What are the key properties of 1-[5-(3-sulfanylprop-1-enyl)thiophen-2-yl]ethanone?
1-[5-(3-sulfanylprop-1-enyl)thiophen-2-yl]ethanone has a molecular weight of 198.31 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-sulfanylprop-1-enyl)thiophen-2-yl]ethanone is sourced from PubChem (CID 169454745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).