1-(4-isocyanothiophen-2-yl)-2-methylpropan-1-one

C9H9NOS — CID 20800710

IUPAC1-(4-isocyanothiophen-2-yl)-2-methylpropan-1-one
SMILES[C-]#[N+]c1csc(C(=O)C(C)C)c1
InChIInChI=1S/C9H9NOS/c1-6(2)9(11)8-4-7(10-3)5-12-8/h4-6H,1-2H3
InChIKeyQEPMWYJMMQLBQO-UHFFFAOYSA-N
MW179.24 g/mol
LogP3.14
Rot. Bonds2

About 1-(4-isocyanothiophen-2-yl)-2-methylpropan-1-one

1-(4-isocyanothiophen-2-yl)-2-methylpropan-1-one (PubChem CID 20800710) has the molecular formula C9H9NOS and a molecular weight of 179.24 g/mol. Its IUPAC name is 1-(4-isocyanothiophen-2-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(4-isocyanothiophen-2-yl)-2-methylpropan-1-one
PubChem CID20800710
Molecular FormulaC9H9NOS
Molecular Weight179.24 g/mol
Exact Mass179.04
IUPAC Name1-(4-isocyanothiophen-2-yl)-2-methylpropan-1-one
SMILES[C-]#[N+]c1csc(C(=O)C(C)C)c1
InChIInChI=1S/C9H9NOS/c1-6(2)9(11)8-4-7(10-3)5-12-8/h4-6H,1-2H3
InChIKeyQEPMWYJMMQLBQO-UHFFFAOYSA-N
XLogP3.14
TPSA21.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 53.14
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-isocyanothiophen-2-yl)-2-methylpropan-1-one?
The IUPAC name of 1-(4-isocyanothiophen-2-yl)-2-methylpropan-1-one (CID 20800710) is 1-(4-isocyanothiophen-2-yl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(4-isocyanothiophen-2-yl)-2-methylpropan-1-one?
The canonical SMILES for 1-(4-isocyanothiophen-2-yl)-2-methylpropan-1-one is [C-]#[N+]c1csc(C(=O)C(C)C)c1.
What is the InChIKey of 1-(4-isocyanothiophen-2-yl)-2-methylpropan-1-one?
The InChIKey is QEPMWYJMMQLBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NOS/c1-6(2)9(11)8-4-7(10-3)5-12-8/h4-6H,1-2H3.
What are the key properties of 1-(4-isocyanothiophen-2-yl)-2-methylpropan-1-one?
1-(4-isocyanothiophen-2-yl)-2-methylpropan-1-one has a molecular weight of 179.24 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-isocyanothiophen-2-yl)-2-methylpropan-1-one is sourced from PubChem (CID 20800710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).