4-(3-iodo-1-benzothiophen-2-yl)butanenitrile

C12H10INS — CID 11012852

IUPAC4-(3-iodo-1-benzothiophen-2-yl)butanenitrile
SMILESN#CCCCc1sc2ccccc2c1I
InChIInChI=1S/C12H10INS/c13-12-9-5-1-2-6-10(9)15-11(12)7-3-4-8-14/h1-2,5-6H,3-4,7H2
InChIKeyLUPXZXBWFWNOGU-UHFFFAOYSA-N
MW327.19 g/mol
LogP4.35
Rot. Bonds3

About 4-(3-iodo-1-benzothiophen-2-yl)butanenitrile

4-(3-iodo-1-benzothiophen-2-yl)butanenitrile (PubChem CID 11012852) has the molecular formula C12H10INS and a molecular weight of 327.19 g/mol. Its IUPAC name is 4-(3-iodo-1-benzothiophen-2-yl)butanenitrile.

Molecular Properties

Compound Name4-(3-iodo-1-benzothiophen-2-yl)butanenitrile
PubChem CID11012852
Molecular FormulaC12H10INS
Molecular Weight327.19 g/mol
Exact Mass326.96
IUPAC Name4-(3-iodo-1-benzothiophen-2-yl)butanenitrile
SMILESN#CCCCc1sc2ccccc2c1I
InChIInChI=1S/C12H10INS/c13-12-9-5-1-2-6-10(9)15-11(12)7-3-4-8-14/h1-2,5-6H,3-4,7H2
InChIKeyLUPXZXBWFWNOGU-UHFFFAOYSA-N
XLogP4.35
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.19
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-iodo-1-benzothiophen-2-yl)butanenitrile?
The IUPAC name of 4-(3-iodo-1-benzothiophen-2-yl)butanenitrile (CID 11012852) is 4-(3-iodo-1-benzothiophen-2-yl)butanenitrile.
What is the SMILES notation for 4-(3-iodo-1-benzothiophen-2-yl)butanenitrile?
The canonical SMILES for 4-(3-iodo-1-benzothiophen-2-yl)butanenitrile is N#CCCCc1sc2ccccc2c1I.
What is the InChIKey of 4-(3-iodo-1-benzothiophen-2-yl)butanenitrile?
The InChIKey is LUPXZXBWFWNOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10INS/c13-12-9-5-1-2-6-10(9)15-11(12)7-3-4-8-14/h1-2,5-6H,3-4,7H2.
What are the key properties of 4-(3-iodo-1-benzothiophen-2-yl)butanenitrile?
4-(3-iodo-1-benzothiophen-2-yl)butanenitrile has a molecular weight of 327.19 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-iodo-1-benzothiophen-2-yl)butanenitrile is sourced from PubChem (CID 11012852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).