4-(4-iodo-2-methoxyphenyl)sulfanylaniline

C13H12INOS — CID 91879956

IUPAC4-(4-iodo-2-methoxyphenyl)sulfanylaniline
SMILESCOc1cc(I)ccc1Sc1ccc(N)cc1
InChIInChI=1S/C13H12INOS/c1-16-12-8-9(14)2-7-13(12)17-11-5-3-10(15)4-6-11/h2-8H,15H2,1H3
InChIKeyZKCHNELRDHMCCF-UHFFFAOYSA-N
MW357.22 g/mol
LogP4.03
Rot. Bonds3

About 4-(4-iodo-2-methoxyphenyl)sulfanylaniline

4-(4-iodo-2-methoxyphenyl)sulfanylaniline (PubChem CID 91879956) has the molecular formula C13H12INOS and a molecular weight of 357.22 g/mol. Its IUPAC name is 4-(4-iodo-2-methoxyphenyl)sulfanylaniline.

Molecular Properties

Compound Name4-(4-iodo-2-methoxyphenyl)sulfanylaniline
PubChem CID91879956
Molecular FormulaC13H12INOS
Molecular Weight357.22 g/mol
Exact Mass356.97
IUPAC Name4-(4-iodo-2-methoxyphenyl)sulfanylaniline
SMILESCOc1cc(I)ccc1Sc1ccc(N)cc1
InChIInChI=1S/C13H12INOS/c1-16-12-8-9(14)2-7-13(12)17-11-5-3-10(15)4-6-11/h2-8H,15H2,1H3
InChIKeyZKCHNELRDHMCCF-UHFFFAOYSA-N
XLogP4.03
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.22
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-iodo-2-methoxyphenyl)sulfanylphenol
CID 91879560
2-[4-(4-iodo-2-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91877992
4-ethyl-1-(4-iodophenyl)sulfanyl-2-methoxybenzene
CID 91878147
3-iodo-4-(4-methoxyphenyl)sulfanylaniline
CID 66093804
2-methoxy-1-(4-methoxyphenyl)sulfanyl-4-methylbenzene
CID 18738952
2-(4-tert-butylphenyl)sulfanyl-5-iodoaniline
CID 66081770
4-iodo-1-(4-iodo-2-methoxyphenyl)-2-methoxybenzene
CID 86019037
1,4-diiodo-2-methoxybenzene
CID 23154690
4-ethyl-2-methoxy-1-(4-methoxyphenyl)sulfanylbenzene
CID 91879142
4-(4-aminophenyl)sulfanyl-2-methoxybenzoic acid
CID 91880013
4-(4-aminophenyl)sulfanylaniline
CID 8765
4-iodo-1-methoxy-2-methylsulfanylbenzene
CID 164895361

Frequently Asked Questions

What is the IUPAC name of 4-(4-iodo-2-methoxyphenyl)sulfanylaniline?
The IUPAC name of 4-(4-iodo-2-methoxyphenyl)sulfanylaniline (CID 91879956) is 4-(4-iodo-2-methoxyphenyl)sulfanylaniline.
What is the SMILES notation for 4-(4-iodo-2-methoxyphenyl)sulfanylaniline?
The canonical SMILES for 4-(4-iodo-2-methoxyphenyl)sulfanylaniline is COc1cc(I)ccc1Sc1ccc(N)cc1.
What is the InChIKey of 4-(4-iodo-2-methoxyphenyl)sulfanylaniline?
The InChIKey is ZKCHNELRDHMCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12INOS/c1-16-12-8-9(14)2-7-13(12)17-11-5-3-10(15)4-6-11/h2-8H,15H2,1H3.
What are the key properties of 4-(4-iodo-2-methoxyphenyl)sulfanylaniline?
4-(4-iodo-2-methoxyphenyl)sulfanylaniline has a molecular weight of 357.22 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-iodo-2-methoxyphenyl)sulfanylaniline is sourced from PubChem (CID 91879956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).