5-(4-sulfanylbut-1-enyl)-3H-2-benzofuran-1-one

C12H12O2S — CID 170478489

IUPAC5-(4-sulfanylbut-1-enyl)-3H-2-benzofuran-1-one
SMILESO=C1OCc2cc(C=CCCS)ccc21
InChIInChI=1S/C12H12O2S/c13-12-11-5-4-9(3-1-2-6-15)7-10(11)8-14-12/h1,3-5,7,15H,2,6,8H2
InChIKeyMUPOXFNXONEHBY-UHFFFAOYSA-N
MW220.29 g/mol
LogP2.69
Rot. Bonds3

About 5-(4-sulfanylbut-1-enyl)-3H-2-benzofuran-1-one

5-(4-sulfanylbut-1-enyl)-3H-2-benzofuran-1-one (PubChem CID 170478489) has the molecular formula C12H12O2S and a molecular weight of 220.29 g/mol. Its IUPAC name is 5-(4-sulfanylbut-1-enyl)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-(4-sulfanylbut-1-enyl)-3H-2-benzofuran-1-one
PubChem CID170478489
Molecular FormulaC12H12O2S
Molecular Weight220.29 g/mol
Exact Mass220.06
IUPAC Name5-(4-sulfanylbut-1-enyl)-3H-2-benzofuran-1-one
SMILESO=C1OCc2cc(C=CCCS)ccc21
InChIInChI=1S/C12H12O2S/c13-12-11-5-4-9(3-1-2-6-15)7-10(11)8-14-12/h1,3-5,7,15H,2,6,8H2
InChIKeyMUPOXFNXONEHBY-UHFFFAOYSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(3-azidoprop-1-enyl)-3H-2-benzofuran-1-one
CID 169461898
5-(3,3,3-trifluoroprop-1-enyl)-3H-2-benzofuran-1-one
CID 170167645
2-(4-sulfanylbut-1-enyl)fluoren-9-one
CID 170479323
6-(3-hydroxyprop-1-enyl)-3H-2-benzofuran-1-one
CID 169453460
5-[(E)-2-piperidin-4-ylethenyl]-3H-2-benzofuran-1-one
CID 86730534
4-(3-oxo-1H-2-benzofuran-5-yl)but-3-enoic acid
CID 170483721
5-[2-oxo-2-[4-[(E)-2-(1-oxo-3H-2-benzofuran-5-yl)ethenyl]piperidin-1-yl]ethyl]-3H-2-benzofuran-1-one
CID 71516843
5-tert-butyl-3H-2-benzofuran-1-one;ethane
CID 160758915
2-(12-sulfanyldodec-1-enyl)anthracene-9,10-dione
CID 71375283
4-(3-bromophenyl)but-3-ene-1-thiol
CID 170479347
5-(2H-azirin-2-yl)-3H-2-benzofuran-1-one
CID 154533025
5-(1,1,2,2,2-pentafluoroethyl)-3H-2-benzofuran-1-one
CID 162363712

Frequently Asked Questions

What is the IUPAC name of 5-(4-sulfanylbut-1-enyl)-3H-2-benzofuran-1-one?
The IUPAC name of 5-(4-sulfanylbut-1-enyl)-3H-2-benzofuran-1-one (CID 170478489) is 5-(4-sulfanylbut-1-enyl)-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-(4-sulfanylbut-1-enyl)-3H-2-benzofuran-1-one?
The canonical SMILES for 5-(4-sulfanylbut-1-enyl)-3H-2-benzofuran-1-one is O=C1OCc2cc(C=CCCS)ccc21.
What is the InChIKey of 5-(4-sulfanylbut-1-enyl)-3H-2-benzofuran-1-one?
The InChIKey is MUPOXFNXONEHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2S/c13-12-11-5-4-9(3-1-2-6-15)7-10(11)8-14-12/h1,3-5,7,15H,2,6,8H2.
What are the key properties of 5-(4-sulfanylbut-1-enyl)-3H-2-benzofuran-1-one?
5-(4-sulfanylbut-1-enyl)-3H-2-benzofuran-1-one has a molecular weight of 220.29 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-sulfanylbut-1-enyl)-3H-2-benzofuran-1-one is sourced from PubChem (CID 170478489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).