2-[(E)-2-isocyanobut-1-enyl]thiophene

C9H9NS — CID 176776853

IUPAC2-[(E)-2-isocyanobut-1-enyl]thiophene
SMILES[C-]#[N+]/C(=C/c1cccs1)CC
InChIInChI=1S/C9H9NS/c1-3-8(10-2)7-9-5-4-6-11-9/h4-7H,3H2,1H3/b8-7+
InChIKeyNOHOLLHLKXNYCO-BQYQJAHWSA-N
MW163.24 g/mol
LogP3.42
Rot. Bonds2

About 2-[(E)-2-isocyanobut-1-enyl]thiophene

2-[(E)-2-isocyanobut-1-enyl]thiophene (PubChem CID 176776853) has the molecular formula C9H9NS and a molecular weight of 163.24 g/mol. Its IUPAC name is 2-[(E)-2-isocyanobut-1-enyl]thiophene.

Molecular Properties

Compound Name2-[(E)-2-isocyanobut-1-enyl]thiophene
PubChem CID176776853
Molecular FormulaC9H9NS
Molecular Weight163.24 g/mol
Exact Mass163.05
IUPAC Name2-[(E)-2-isocyanobut-1-enyl]thiophene
SMILES[C-]#[N+]/C(=C/c1cccs1)CC
InChIInChI=1S/C9H9NS/c1-3-8(10-2)7-9-5-4-6-11-9/h4-7H,3H2,1H3/b8-7+
InChIKeyNOHOLLHLKXNYCO-BQYQJAHWSA-N
XLogP3.42
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.24
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 79001686
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(Z)-2-fluoro-3-thiophen-2-ylprop-2-en-1-ol
CID 58434635
3-thiophen-2-ylprop-2-ene-1,2-diamine
CID 163408563
2-[(Z)-2-cyclopropyl-2-fluoroethenyl]thiophene
CID 44549683
(E)-2-chloro-3-thiophen-2-ylprop-2-enoic acid
CID 88503797
2-(2-methyl-3-nitrosopent-1-enyl)thiophene
CID 91061502
(3E)-3-(thiophen-2-ylmethylidene)octan-2-one
CID 25062085
2-[(Z)-2-chloro-2-[(S)-methylsulfinyl]ethenyl]thiophene
CID 124725146
2-(thiophen-2-ylmethylidene)propanedioic acid
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CID 14383806

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-isocyanobut-1-enyl]thiophene?
The IUPAC name of 2-[(E)-2-isocyanobut-1-enyl]thiophene (CID 176776853) is 2-[(E)-2-isocyanobut-1-enyl]thiophene.
What is the SMILES notation for 2-[(E)-2-isocyanobut-1-enyl]thiophene?
The canonical SMILES for 2-[(E)-2-isocyanobut-1-enyl]thiophene is [C-]#[N+]/C(=C/c1cccs1)CC.
What is the InChIKey of 2-[(E)-2-isocyanobut-1-enyl]thiophene?
The InChIKey is NOHOLLHLKXNYCO-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H9NS/c1-3-8(10-2)7-9-5-4-6-11-9/h4-7H,3H2,1H3/b8-7+.
What are the key properties of 2-[(E)-2-isocyanobut-1-enyl]thiophene?
2-[(E)-2-isocyanobut-1-enyl]thiophene has a molecular weight of 163.24 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-isocyanobut-1-enyl]thiophene is sourced from PubChem (CID 176776853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).