5-(3-sulfanylprop-1-ynyl)-2-benzofuran-1,3-dione

C11H6O3S — CID 169487270

IUPAC5-(3-sulfanylprop-1-ynyl)-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(C#CCS)ccc21
InChIInChI=1S/C11H6O3S/c12-10-8-4-3-7(2-1-5-15)6-9(8)11(13)14-10/h3-4,6,15H,5H2
InChIKeyDCFAFETULMMCKB-UHFFFAOYSA-N
MW218.23 g/mol
LogP1.28
Rot. Bonds

About 5-(3-sulfanylprop-1-ynyl)-2-benzofuran-1,3-dione

5-(3-sulfanylprop-1-ynyl)-2-benzofuran-1,3-dione (PubChem CID 169487270) has the molecular formula C11H6O3S and a molecular weight of 218.23 g/mol. Its IUPAC name is 5-(3-sulfanylprop-1-ynyl)-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-(3-sulfanylprop-1-ynyl)-2-benzofuran-1,3-dione
PubChem CID169487270
Molecular FormulaC11H6O3S
Molecular Weight218.23 g/mol
Exact Mass218.00
IUPAC Name5-(3-sulfanylprop-1-ynyl)-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(C#CCS)ccc21
InChIInChI=1S/C11H6O3S/c12-10-8-4-3-7(2-1-5-15)6-9(8)11(13)14-10/h3-4,6,15H,5H2
InChIKeyDCFAFETULMMCKB-UHFFFAOYSA-N
XLogP1.28
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.23
LogP ≤ 51.28
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[2-[4-[2-(1,3-dioxo-2-benzofuran-5-yl)ethynyl]phenyl]ethynyl]-2-benzofuran-1,3-dione
CID 58986454
2-(3-sulfanylprop-1-ynyl)fluoren-9-one
CID 169487549
5-(sulfanylmethyl)-2-benzofuran-1,3-dione
CID 175344523
3-(3-sulfanylprop-1-ynyl)benzonitrile
CID 169486248
3-[3-(methylamino)phenyl]prop-2-yne-1-thiol
CID 169486262
3-(3-methylphenyl)prop-2-yne-1-thiol
CID 169485951
6-(3-sulfanylprop-1-ynyl)-3,4-dihydro-1H-naphthalen-2-one
CID 169487268
5-[4-[4-[4-(1,3-dioxo-2-benzofuran-5-yl)phenyl]phenyl]phenyl]-2-benzofuran-1,3-dione
CID 102372125
3-(3-sulfanylprop-1-ynyl)benzoic acid
CID 169486382
3-(3-phenylphenyl)prop-2-yne-1-thiol
CID 169487323
3-(3-methylsulfonylphenyl)prop-2-yne-1-thiol
CID 169486779
3-(4-bromophenyl)prop-2-yne-1-thiol
CID 169487574

Frequently Asked Questions

What is the IUPAC name of 5-(3-sulfanylprop-1-ynyl)-2-benzofuran-1,3-dione?
The IUPAC name of 5-(3-sulfanylprop-1-ynyl)-2-benzofuran-1,3-dione (CID 169487270) is 5-(3-sulfanylprop-1-ynyl)-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-(3-sulfanylprop-1-ynyl)-2-benzofuran-1,3-dione?
The canonical SMILES for 5-(3-sulfanylprop-1-ynyl)-2-benzofuran-1,3-dione is O=C1OC(=O)c2cc(C#CCS)ccc21.
What is the InChIKey of 5-(3-sulfanylprop-1-ynyl)-2-benzofuran-1,3-dione?
The InChIKey is DCFAFETULMMCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6O3S/c12-10-8-4-3-7(2-1-5-15)6-9(8)11(13)14-10/h3-4,6,15H,5H2.
What are the key properties of 5-(3-sulfanylprop-1-ynyl)-2-benzofuran-1,3-dione?
5-(3-sulfanylprop-1-ynyl)-2-benzofuran-1,3-dione has a molecular weight of 218.23 g/mol, XLogP of 1.28, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-sulfanylprop-1-ynyl)-2-benzofuran-1,3-dione is sourced from PubChem (CID 169487270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).