3-(3-iodothiophen-2-yl)prop-2-ynenitrile

C7H2INS — CID 130576824

IUPAC3-(3-iodothiophen-2-yl)prop-2-ynenitrile
SMILESN#CC#Cc1sccc1I
InChIInChI=1S/C7H2INS/c8-6-3-5-10-7(6)2-1-4-9/h3,5H
InChIKeyPBJMGOAAQNTTHU-UHFFFAOYSA-N
MW259.07 g/mol
LogP2.23
Rot. Bonds

About 3-(3-iodothiophen-2-yl)prop-2-ynenitrile

3-(3-iodothiophen-2-yl)prop-2-ynenitrile (PubChem CID 130576824) has the molecular formula C7H2INS and a molecular weight of 259.07 g/mol. Its IUPAC name is 3-(3-iodothiophen-2-yl)prop-2-ynenitrile.

Molecular Properties

Compound Name3-(3-iodothiophen-2-yl)prop-2-ynenitrile
PubChem CID130576824
Molecular FormulaC7H2INS
Molecular Weight259.07 g/mol
Exact Mass258.90
IUPAC Name3-(3-iodothiophen-2-yl)prop-2-ynenitrile
SMILESN#CC#Cc1sccc1I
InChIInChI=1S/C7H2INS/c8-6-3-5-10-7(6)2-1-4-9/h3,5H
InChIKeyPBJMGOAAQNTTHU-UHFFFAOYSA-N
XLogP2.23
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.07
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-iodothiophen-2-yl)prop-2-ynenitrile?
The IUPAC name of 3-(3-iodothiophen-2-yl)prop-2-ynenitrile (CID 130576824) is 3-(3-iodothiophen-2-yl)prop-2-ynenitrile.
What is the SMILES notation for 3-(3-iodothiophen-2-yl)prop-2-ynenitrile?
The canonical SMILES for 3-(3-iodothiophen-2-yl)prop-2-ynenitrile is N#CC#Cc1sccc1I.
What is the InChIKey of 3-(3-iodothiophen-2-yl)prop-2-ynenitrile?
The InChIKey is PBJMGOAAQNTTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2INS/c8-6-3-5-10-7(6)2-1-4-9/h3,5H.
What are the key properties of 3-(3-iodothiophen-2-yl)prop-2-ynenitrile?
3-(3-iodothiophen-2-yl)prop-2-ynenitrile has a molecular weight of 259.07 g/mol, XLogP of 2.23, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-iodothiophen-2-yl)prop-2-ynenitrile is sourced from PubChem (CID 130576824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).