1-(5-isocyanothiophen-2-yl)propan-1-one

C8H7NOS — CID 176768204

IUPAC1-(5-isocyanothiophen-2-yl)propan-1-one
SMILES[C-]#[N+]c1ccc(C(=O)CC)s1
InChIInChI=1S/C8H7NOS/c1-3-6(10)7-4-5-8(9-2)11-7/h4-5H,3H2,1H3
InChIKeyIHNQDZNNOLVERM-UHFFFAOYSA-N
MW165.22 g/mol
LogP2.89
Rot. Bonds2

About 1-(5-isocyanothiophen-2-yl)propan-1-one

1-(5-isocyanothiophen-2-yl)propan-1-one (PubChem CID 176768204) has the molecular formula C8H7NOS and a molecular weight of 165.22 g/mol. Its IUPAC name is 1-(5-isocyanothiophen-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(5-isocyanothiophen-2-yl)propan-1-one
PubChem CID176768204
Molecular FormulaC8H7NOS
Molecular Weight165.22 g/mol
Exact Mass165.02
IUPAC Name1-(5-isocyanothiophen-2-yl)propan-1-one
SMILES[C-]#[N+]c1ccc(C(=O)CC)s1
InChIInChI=1S/C8H7NOS/c1-3-6(10)7-4-5-8(9-2)11-7/h4-5H,3H2,1H3
InChIKeyIHNQDZNNOLVERM-UHFFFAOYSA-N
XLogP2.89
TPSA21.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.22
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Acetyl-5-nitrothiophene
CID 38293
2-Acetyl-5-(dimethylamino)thiophene
CID 21627268
1-(5-Aminothiophen-2-yl)ethanone
CID 520549
2-Propionyl-5-nitrothiophene
CID 12813870
1-(5-Aminothiophen-2-yl)-2,2,2-trifluoroethanone
CID 10559748
1-(5-Azidothiophen-2-yl)-2,2,2-trifluoroethanone
CID 10704190
1-(5-Aminothiophen-2-yl)-4,4,4-trifluorobutane-1,3-dione
CID 151379602
1-(5-Aminothiophen-2-yl)-2,4,4-trifluorobutane-1,3-dione
CID 175025489
(5-Nitro-2-thenoyl)acetone
CID 129782553
Wycjeojuaqtpcb-uhfffaoysa-
CID 10725757
Ncsruunuuzfoon-uhfffaoysa-
CID 21585771
[2-(5-Aminothiophen-2-yl)-2-oxoethyl]-trimethylazanium chloride
CID 20307955

Frequently Asked Questions

What is the IUPAC name of 1-(5-isocyanothiophen-2-yl)propan-1-one?
The IUPAC name of 1-(5-isocyanothiophen-2-yl)propan-1-one (CID 176768204) is 1-(5-isocyanothiophen-2-yl)propan-1-one.
What is the SMILES notation for 1-(5-isocyanothiophen-2-yl)propan-1-one?
The canonical SMILES for 1-(5-isocyanothiophen-2-yl)propan-1-one is [C-]#[N+]c1ccc(C(=O)CC)s1.
What is the InChIKey of 1-(5-isocyanothiophen-2-yl)propan-1-one?
The InChIKey is IHNQDZNNOLVERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NOS/c1-3-6(10)7-4-5-8(9-2)11-7/h4-5H,3H2,1H3.
What are the key properties of 1-(5-isocyanothiophen-2-yl)propan-1-one?
1-(5-isocyanothiophen-2-yl)propan-1-one has a molecular weight of 165.22 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-isocyanothiophen-2-yl)propan-1-one is sourced from PubChem (CID 176768204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).