2-iodo-4-methyl-3-sulfanylbenzonitrile

C8H6INS — CID 171025898

IUPAC2-iodo-4-methyl-3-sulfanylbenzonitrile
SMILESCc1ccc(C#N)c(I)c1S
InChIInChI=1S/C8H6INS/c1-5-2-3-6(4-10)7(9)8(5)11/h2-3,11H,1H3
InChIKeyPHPZCZRCPXKTHY-UHFFFAOYSA-N
MW275.11 g/mol
LogP2.76
Rot. Bonds

About 2-iodo-4-methyl-3-sulfanylbenzonitrile

2-iodo-4-methyl-3-sulfanylbenzonitrile (PubChem CID 171025898) has the molecular formula C8H6INS and a molecular weight of 275.11 g/mol. Its IUPAC name is 2-iodo-4-methyl-3-sulfanylbenzonitrile.

Molecular Properties

Compound Name2-iodo-4-methyl-3-sulfanylbenzonitrile
PubChem CID171025898
Molecular FormulaC8H6INS
Molecular Weight275.11 g/mol
Exact Mass274.93
IUPAC Name2-iodo-4-methyl-3-sulfanylbenzonitrile
SMILESCc1ccc(C#N)c(I)c1S
InChIInChI=1S/C8H6INS/c1-5-2-3-6(4-10)7(9)8(5)11/h2-3,11H,1H3
InChIKeyPHPZCZRCPXKTHY-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-methyl-5-sulfanylbenzonitrile
CID 171025616
3,6-dimethylbenzene-1,2-dithiol
CID 10036980
3-cyano-6-methyl-2-sulfanylbenzenesulfonyl chloride
CID 130778134
3-bromo-6-methyl-2-sulfanylbenzonitrile
CID 171009713
3-fluoro-6-methyl-2-sulfanylbenzonitrile
CID 148733726
2,3-dichloro-4-methylbenzonitrile
CID 67913436
2-iodo-4-methylbenzonitrile
CID 23395165
3-iodo-2,6-dimethylbenzenethiol
CID 91874812
3-methyl-6-nitro-2-sulfanylbenzonitrile
CID 170996014
6-amino-5-iodo-4-methylpyridine-3-carbonitrile
CID 131521959
2-chloro-3-methoxy-4-methylbenzonitrile
CID 117278975
3-fluoro-2-hydroxy-4-methylbenzonitrile
CID 117275995

Frequently Asked Questions

What is the IUPAC name of 2-iodo-4-methyl-3-sulfanylbenzonitrile?
The IUPAC name of 2-iodo-4-methyl-3-sulfanylbenzonitrile (CID 171025898) is 2-iodo-4-methyl-3-sulfanylbenzonitrile.
What is the SMILES notation for 2-iodo-4-methyl-3-sulfanylbenzonitrile?
The canonical SMILES for 2-iodo-4-methyl-3-sulfanylbenzonitrile is Cc1ccc(C#N)c(I)c1S.
What is the InChIKey of 2-iodo-4-methyl-3-sulfanylbenzonitrile?
The InChIKey is PHPZCZRCPXKTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6INS/c1-5-2-3-6(4-10)7(9)8(5)11/h2-3,11H,1H3.
What are the key properties of 2-iodo-4-methyl-3-sulfanylbenzonitrile?
2-iodo-4-methyl-3-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-4-methyl-3-sulfanylbenzonitrile is sourced from PubChem (CID 171025898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).