4-iodo-3-methyl-5-sulfanylbenzonitrile

C8H6INS — CID 171025820

IUPAC4-iodo-3-methyl-5-sulfanylbenzonitrile
SMILESCc1cc(C#N)cc(S)c1I
InChIInChI=1S/C8H6INS/c1-5-2-6(4-10)3-7(11)8(5)9/h2-3,11H,1H3
InChIKeyNNZTZWIWGFYCLG-UHFFFAOYSA-N
MW275.11 g/mol
LogP2.76
Rot. Bonds

About 4-iodo-3-methyl-5-sulfanylbenzonitrile

4-iodo-3-methyl-5-sulfanylbenzonitrile (PubChem CID 171025820) has the molecular formula C8H6INS and a molecular weight of 275.11 g/mol. Its IUPAC name is 4-iodo-3-methyl-5-sulfanylbenzonitrile.

Molecular Properties

Compound Name4-iodo-3-methyl-5-sulfanylbenzonitrile
PubChem CID171025820
Molecular FormulaC8H6INS
Molecular Weight275.11 g/mol
Exact Mass274.93
IUPAC Name4-iodo-3-methyl-5-sulfanylbenzonitrile
SMILESCc1cc(C#N)cc(S)c1I
InChIInChI=1S/C8H6INS/c1-5-2-6(4-10)3-7(11)8(5)9/h2-3,11H,1H3
InChIKeyNNZTZWIWGFYCLG-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

3-(chloromethyl)-4-iodo-5-methylbenzonitrile
CID 171019862
2-iodo-3-methyl-5-sulfanylbenzonitrile
CID 171025616
3-iodo-4-methoxy-5-methylbenzonitrile
CID 166637933
3,4-dihydroxy-5-methylbenzonitrile
CID 101349951
6-methylbenzene-1,2,4-tricarbonitrile
CID 101082761
4-(bromomethyl)-3,5-dimethylbenzonitrile
CID 22616109
3-iodo-4-sulfanylbenzonitrile
CID 91874029
3,5-diamino-4-iodobenzonitrile
CID 131292855
4-cyano-2-iodo-6-methylbenzenesulfonyl chloride
CID 118816132
3-acetyl-4,5-dimethylbenzonitrile
CID 117277025
4-(3,5-dimethylphenyl)-3,5-dimethylbenzonitrile
CID 90908719
2-(4-iodo-3,5-dimethylphenyl)ethynyl-trimethylsilane
CID 141195498

Frequently Asked Questions

What is the IUPAC name of 4-iodo-3-methyl-5-sulfanylbenzonitrile?
The IUPAC name of 4-iodo-3-methyl-5-sulfanylbenzonitrile (CID 171025820) is 4-iodo-3-methyl-5-sulfanylbenzonitrile.
What is the SMILES notation for 4-iodo-3-methyl-5-sulfanylbenzonitrile?
The canonical SMILES for 4-iodo-3-methyl-5-sulfanylbenzonitrile is Cc1cc(C#N)cc(S)c1I.
What is the InChIKey of 4-iodo-3-methyl-5-sulfanylbenzonitrile?
The InChIKey is NNZTZWIWGFYCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6INS/c1-5-2-6(4-10)3-7(11)8(5)9/h2-3,11H,1H3.
What are the key properties of 4-iodo-3-methyl-5-sulfanylbenzonitrile?
4-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 4-iodo-3-methyl-5-sulfanylbenzonitrile is sourced from PubChem (CID 171025820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).