5-iodo-2-[(3-methylphenyl)methylsulfanyl]aniline

C14H14INS — CID 66081378

IUPAC5-iodo-2-[(3-methylphenyl)methylsulfanyl]aniline
SMILESCc1cccc(CSc2ccc(I)cc2N)c1
InChIInChI=1S/C14H14INS/c1-10-3-2-4-11(7-10)9-17-14-6-5-12(15)8-13(14)16/h2-8H,9,16H2,1H3
InChIKeyAEUHDCIMTNYMKZ-UHFFFAOYSA-N
MW355.24 g/mol
LogP4.47
Rot. Bonds3

About 5-iodo-2-[(3-methylphenyl)methylsulfanyl]aniline

5-iodo-2-[(3-methylphenyl)methylsulfanyl]aniline (PubChem CID 66081378) has the molecular formula C14H14INS and a molecular weight of 355.24 g/mol. Its IUPAC name is 5-iodo-2-[(3-methylphenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name5-iodo-2-[(3-methylphenyl)methylsulfanyl]aniline
PubChem CID66081378
Molecular FormulaC14H14INS
Molecular Weight355.24 g/mol
Exact Mass354.99
IUPAC Name5-iodo-2-[(3-methylphenyl)methylsulfanyl]aniline
SMILESCc1cccc(CSc2ccc(I)cc2N)c1
InChIInChI=1S/C14H14INS/c1-10-3-2-4-11(7-10)9-17-14-6-5-12(15)8-13(14)16/h2-8H,9,16H2,1H3
InChIKeyAEUHDCIMTNYMKZ-UHFFFAOYSA-N
XLogP4.47
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.24
LogP ≤ 54.47
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

4-chloro-5-fluoro-2-[(3-methylphenyl)methylsulfanyl]aniline
CID 114089214
6-methyl-2-[(3-methylphenyl)methylsulfanyl]pyridin-3-amine
CID 81138237
2-amino-3-[(3-methylphenyl)methylsulfanyl]benzoic acid
CID 115547600
(1R)-1-[5-fluoro-2-[(3-methylphenyl)methylsulfanyl]phenyl]ethanamine
CID 63371638
2-[(4-fluorophenyl)methylsulfanyl]-5-methylaniline
CID 43302719
2-chloro-4-[(3-methylphenyl)methylsulfanyl]pyrimidin-5-amine
CID 114044347
6-[(3-methylphenyl)methylsulfanyl]pyridin-2-amine
CID 80652578
1-iodo-3-[(3-methylphenyl)methyl]benzene
CID 155312038
1-[3-fluoro-4-[(3-methylphenyl)methylsulfanyl]phenyl]ethanol
CID 63836206
3-[(3-amino-2-methylphenyl)sulfanylmethyl]benzonitrile
CID 79144003
1-[2-[(3-methylphenyl)methylsulfanyl]phenyl]propan-1-one
CID 112677690
[3-methyl-2-[(3-methylphenyl)methylsulfanyl]phenyl]methanamine
CID 107111298

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-[(3-methylphenyl)methylsulfanyl]aniline?
The IUPAC name of 5-iodo-2-[(3-methylphenyl)methylsulfanyl]aniline (CID 66081378) is 5-iodo-2-[(3-methylphenyl)methylsulfanyl]aniline.
What is the SMILES notation for 5-iodo-2-[(3-methylphenyl)methylsulfanyl]aniline?
The canonical SMILES for 5-iodo-2-[(3-methylphenyl)methylsulfanyl]aniline is Cc1cccc(CSc2ccc(I)cc2N)c1.
What is the InChIKey of 5-iodo-2-[(3-methylphenyl)methylsulfanyl]aniline?
The InChIKey is AEUHDCIMTNYMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14INS/c1-10-3-2-4-11(7-10)9-17-14-6-5-12(15)8-13(14)16/h2-8H,9,16H2,1H3.
What are the key properties of 5-iodo-2-[(3-methylphenyl)methylsulfanyl]aniline?
5-iodo-2-[(3-methylphenyl)methylsulfanyl]aniline has a molecular weight of 355.24 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-[(3-methylphenyl)methylsulfanyl]aniline is sourced from PubChem (CID 66081378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).