2-iodo-3-methyl-5-sulfanylbenzonitrile

C8H6INS — CID 171025616

IUPAC2-iodo-3-methyl-5-sulfanylbenzonitrile
SMILESCc1cc(S)cc(C#N)c1I
InChIInChI=1S/C8H6INS/c1-5-2-7(11)3-6(4-10)8(5)9/h2-3,11H,1H3
InChIKeyXZEXHXLNPJGTJG-UHFFFAOYSA-N
MW275.11 g/mol
LogP2.76
Rot. Bonds

About 2-iodo-3-methyl-5-sulfanylbenzonitrile

2-iodo-3-methyl-5-sulfanylbenzonitrile (PubChem CID 171025616) has the molecular formula C8H6INS and a molecular weight of 275.11 g/mol. Its IUPAC name is 2-iodo-3-methyl-5-sulfanylbenzonitrile.

Molecular Properties

Compound Name2-iodo-3-methyl-5-sulfanylbenzonitrile
PubChem CID171025616
Molecular FormulaC8H6INS
Molecular Weight275.11 g/mol
Exact Mass274.93
IUPAC Name2-iodo-3-methyl-5-sulfanylbenzonitrile
SMILESCc1cc(S)cc(C#N)c1I
InChIInChI=1S/C8H6INS/c1-5-2-7(11)3-6(4-10)8(5)9/h2-3,11H,1H3
InChIKeyXZEXHXLNPJGTJG-UHFFFAOYSA-N
XLogP2.76
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.11
LogP ≤ 52.76
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

2-iodo-3-nitro-5-sulfanylbenzonitrile
CID 171026596
2-iodo-4-methyl-3-sulfanylbenzonitrile
CID 171025898
4-iodo-3-methyl-5-sulfanylbenzonitrile
CID 171025820
2-fluoro-3-iodo-5-sulfanylbenzonitrile
CID 171021294
2-(3-cyano-2-methyl-5-sulfanylphenyl)acetic acid
CID 131189544
4-(2,6-dimethyl-4-sulfanylphenyl)-3,5-dimethylbenzenethiol
CID 57481256
3-(chloromethyl)-4-iodo-5-methylbenzonitrile
CID 171019862
4-(aminomethyl)-2-iodo-5-methylbenzonitrile
CID 171018933
2-amino-5-iodo-4-methylbenzonitrile
CID 147196701
3-acetyl-5-amino-2-iodobenzonitrile
CID 171025472
2-chloro-5-sulfanylbenzonitrile
CID 91874006
2-iodo-4-methylbenzonitrile
CID 23395165

Frequently Asked Questions

What is the IUPAC name of 2-iodo-3-methyl-5-sulfanylbenzonitrile?
The IUPAC name of 2-iodo-3-methyl-5-sulfanylbenzonitrile (CID 171025616) is 2-iodo-3-methyl-5-sulfanylbenzonitrile.
What is the SMILES notation for 2-iodo-3-methyl-5-sulfanylbenzonitrile?
The canonical SMILES for 2-iodo-3-methyl-5-sulfanylbenzonitrile is Cc1cc(S)cc(C#N)c1I.
What is the InChIKey of 2-iodo-3-methyl-5-sulfanylbenzonitrile?
The InChIKey is XZEXHXLNPJGTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6INS/c1-5-2-7(11)3-6(4-10)8(5)9/h2-3,11H,1H3.
What are the key properties of 2-iodo-3-methyl-5-sulfanylbenzonitrile?
2-iodo-3-methyl-5-sulfanylbenzonitrile has a molecular weight of 275.11 g/mol, XLogP of 2.76, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-3-methyl-5-sulfanylbenzonitrile is sourced from PubChem (CID 171025616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).