3,5-diiodo-4-methylsulfanylaniline

C7H7I2NS — CID 171384885

IUPAC3,5-diiodo-4-methylsulfanylaniline
SMILESCSc1c(I)cc(N)cc1I
InChIInChI=1S/C7H7I2NS/c1-11-7-5(8)2-4(10)3-6(7)9/h2-3H,10H2,1H3
InChIKeyPTEBHGKNIMBJFJ-UHFFFAOYSA-N
MW391.02 g/mol
LogP3.20
Rot. Bonds1

About 3,5-diiodo-4-methylsulfanylaniline

3,5-diiodo-4-methylsulfanylaniline (PubChem CID 171384885) has the molecular formula C7H7I2NS and a molecular weight of 391.02 g/mol. Its IUPAC name is 3,5-diiodo-4-methylsulfanylaniline.

Molecular Properties

Compound Name3,5-diiodo-4-methylsulfanylaniline
PubChem CID171384885
Molecular FormulaC7H7I2NS
Molecular Weight391.02 g/mol
Exact Mass390.84
IUPAC Name3,5-diiodo-4-methylsulfanylaniline
SMILESCSc1c(I)cc(N)cc1I
InChIInChI=1S/C7H7I2NS/c1-11-7-5(8)2-4(10)3-6(7)9/h2-3H,10H2,1H3
InChIKeyPTEBHGKNIMBJFJ-UHFFFAOYSA-N
XLogP3.20
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.02
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-diiodo-2-methylsulfanylbenzene
CID 91881136
2-(2,6-diiodo-4-methylsulfanylphenyl)sulfanyl-1,3-diiodo-5-methylsulfanylbenzene
CID 139623462
1,3,4-triiodo-5-methylsulfanyl-2-(2,3,6-triiodo-4-methylsulfanylphenyl)sulfanylbenzene
CID 139623595
2-iodo-4-methylsulfanylaniline
CID 19858575
4,6-diiodo-7-methylsulfanyl-1-benzothiophene
CID 130805428
3-chloro-4-methylsulfanyl-5-(trifluoromethyl)aniline
CID 118818035
5,7-diiodo-4-methylsulfanyl-1-benzothiophene
CID 130969546
2-iodo-7-methylsulfanyl-1-benzothiophen-5-amine
CID 130816712
7-fluoro-5-iodo-4-methylsulfanyl-1-benzothiophene
CID 130913449
6-iodo-3-methylsulfanyl-1-benzothiophen-2-amine
CID 130988040
1-fluoro-3,4-diiodo-2-methylsulfanylbenzene
CID 131011058
4-amino-2,6-diiodobenzoyl chloride
CID 88847643

Frequently Asked Questions

What is the IUPAC name of 3,5-diiodo-4-methylsulfanylaniline?
The IUPAC name of 3,5-diiodo-4-methylsulfanylaniline (CID 171384885) is 3,5-diiodo-4-methylsulfanylaniline.
What is the SMILES notation for 3,5-diiodo-4-methylsulfanylaniline?
The canonical SMILES for 3,5-diiodo-4-methylsulfanylaniline is CSc1c(I)cc(N)cc1I.
What is the InChIKey of 3,5-diiodo-4-methylsulfanylaniline?
The InChIKey is PTEBHGKNIMBJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7I2NS/c1-11-7-5(8)2-4(10)3-6(7)9/h2-3H,10H2,1H3.
What are the key properties of 3,5-diiodo-4-methylsulfanylaniline?
3,5-diiodo-4-methylsulfanylaniline has a molecular weight of 391.02 g/mol, XLogP of 3.20, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diiodo-4-methylsulfanylaniline is sourced from PubChem (CID 171384885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).