3-iodo-4-sulfanylbenzonitrile

C7H4INS — CID 91874029

IUPAC3-iodo-4-sulfanylbenzonitrile
SMILESN#Cc1ccc(S)c(I)c1
InChIInChI=1S/C7H4INS/c8-6-3-5(4-9)1-2-7(6)10/h1-3,10H
InChIKeyXEJBUIHAYRHONQ-UHFFFAOYSA-N
MW261.09 g/mol
LogP2.45
Rot. Bonds

About 3-iodo-4-sulfanylbenzonitrile

3-iodo-4-sulfanylbenzonitrile (PubChem CID 91874029) has the molecular formula C7H4INS and a molecular weight of 261.09 g/mol. Its IUPAC name is 3-iodo-4-sulfanylbenzonitrile.

Molecular Properties

Compound Name3-iodo-4-sulfanylbenzonitrile
PubChem CID91874029
Molecular FormulaC7H4INS
Molecular Weight261.09 g/mol
Exact Mass260.91
IUPAC Name3-iodo-4-sulfanylbenzonitrile
SMILESN#Cc1ccc(S)c(I)c1
InChIInChI=1S/C7H4INS/c8-6-3-5(4-9)1-2-7(6)10/h1-3,10H
InChIKeyXEJBUIHAYRHONQ-UHFFFAOYSA-N
XLogP2.45
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.09
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-chloro-3-iodobenzonitrile
CID 16659396
4-amino-3-iodobenzonitrile;hydroiodide
CID 161496000
3-bromo-4-iodobenzonitrile
CID 26598355
3-fluoro-4-iodobenzonitrile
CID 24721521
4-(aminooxymethyl)-3-iodobenzonitrile
CID 58989999
3-methoxy-4-sulfanylbenzonitrile
CID 4713200
4-tert-butyl-3-iodobenzonitrile
CID 58989887
4-cyano-2-iodobenzoic acid
CID 53404296
4-(2-bromoethyl)-3-iodobenzonitrile
CID 174450603
sodium 3-nitro-4-sulfanylbenzonitrile
CID 23676650
azane;benzene-1,4-dicarbonitrile
CID 174336566
2-[(4-cyano-2-iodoanilino)methylidene]propanedinitrile
CID 168541258

Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-sulfanylbenzonitrile?
The IUPAC name of 3-iodo-4-sulfanylbenzonitrile (CID 91874029) is 3-iodo-4-sulfanylbenzonitrile.
What is the SMILES notation for 3-iodo-4-sulfanylbenzonitrile?
The canonical SMILES for 3-iodo-4-sulfanylbenzonitrile is N#Cc1ccc(S)c(I)c1.
What is the InChIKey of 3-iodo-4-sulfanylbenzonitrile?
The InChIKey is XEJBUIHAYRHONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4INS/c8-6-3-5(4-9)1-2-7(6)10/h1-3,10H.
What are the key properties of 3-iodo-4-sulfanylbenzonitrile?
3-iodo-4-sulfanylbenzonitrile has a molecular weight of 261.09 g/mol, XLogP of 2.45, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-sulfanylbenzonitrile is sourced from PubChem (CID 91874029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).