4-thiophen-2-ylbut-3-ynenitrile

C8H5NS — CID 170474196

IUPAC4-thiophen-2-ylbut-3-ynenitrile
SMILESN#CCC#Cc1cccs1
InChIInChI=1S/C8H5NS/c9-6-2-1-4-8-5-3-7-10-8/h3,5,7H,2H2
InChIKeyXOKFAFYFHNTMFO-UHFFFAOYSA-N
MW147.20 g/mol
LogP2.01
Rot. Bonds

About 4-thiophen-2-ylbut-3-ynenitrile

4-thiophen-2-ylbut-3-ynenitrile (PubChem CID 170474196) has the molecular formula C8H5NS and a molecular weight of 147.20 g/mol. Its IUPAC name is 4-thiophen-2-ylbut-3-ynenitrile.

Molecular Properties

Compound Name4-thiophen-2-ylbut-3-ynenitrile
PubChem CID170474196
Molecular FormulaC8H5NS
Molecular Weight147.20 g/mol
Exact Mass147.01
IUPAC Name4-thiophen-2-ylbut-3-ynenitrile
SMILESN#CCC#Cc1cccs1
InChIInChI=1S/C8H5NS/c9-6-2-1-4-8-5-3-7-10-8/h3,5,7H,2H2
InChIKeyXOKFAFYFHNTMFO-UHFFFAOYSA-N
XLogP2.01
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.20
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;thiophene-2-carbonitrile
CID 143604797
N-tert-butyl-4-thiophen-2-ylbut-3-yn-1-amine
CID 58124810
thiophene;thiophene-2-carbonitrile
CID 174388965
4-thiophen-2-ylbut-3-ynyl acetate
CID 173182439
ethyl 4-thiophen-2-ylbut-3-ynoate
CID 170470618
2-[3-(4-nitrophenoxy)prop-1-ynyl]thiophene
CID 16721077
2-(6-thiophen-2-ylhex-3-en-1,5-diynyl)benzonitrile
CID 71374577
methyl (2R)-2-amino-5-thiophen-2-ylpent-4-ynoate
CID 15817196
2-undeca-1,3-diynylthiophene
CID 71378359
4-(2-aminophenyl)but-3-ynenitrile
CID 91875015
2-prop-1-ynyl-5-(2-thiophen-2-ylethynyl)thiophene
CID 642329
2-[2-[methyl(2-thiophen-2-ylethynyl)phosphoryl]ethynyl]thiophene
CID 164687205

Frequently Asked Questions

What is the IUPAC name of 4-thiophen-2-ylbut-3-ynenitrile?
The IUPAC name of 4-thiophen-2-ylbut-3-ynenitrile (CID 170474196) is 4-thiophen-2-ylbut-3-ynenitrile.
What is the SMILES notation for 4-thiophen-2-ylbut-3-ynenitrile?
The canonical SMILES for 4-thiophen-2-ylbut-3-ynenitrile is N#CCC#Cc1cccs1.
What is the InChIKey of 4-thiophen-2-ylbut-3-ynenitrile?
The InChIKey is XOKFAFYFHNTMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NS/c9-6-2-1-4-8-5-3-7-10-8/h3,5,7H,2H2.
What are the key properties of 4-thiophen-2-ylbut-3-ynenitrile?
4-thiophen-2-ylbut-3-ynenitrile has a molecular weight of 147.20 g/mol, XLogP of 2.01, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-thiophen-2-ylbut-3-ynenitrile is sourced from PubChem (CID 170474196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).