4-[(4-iodophenyl)methylsulfanyl]aniline

C13H12INS — CID 65478638

IUPAC4-[(4-iodophenyl)methylsulfanyl]aniline
SMILESNc1ccc(SCc2ccc(I)cc2)cc1
InChIInChI=1S/C13H12INS/c14-11-3-1-10(2-4-11)9-16-13-7-5-12(15)6-8-13/h1-8H,9,15H2
InChIKeyVBVZSUWYDOSTDO-UHFFFAOYSA-N
MW341.22 g/mol
LogP4.17
Rot. Bonds3

About 4-[(4-iodophenyl)methylsulfanyl]aniline

4-[(4-iodophenyl)methylsulfanyl]aniline (PubChem CID 65478638) has the molecular formula C13H12INS and a molecular weight of 341.22 g/mol. Its IUPAC name is 4-[(4-iodophenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name4-[(4-iodophenyl)methylsulfanyl]aniline
PubChem CID65478638
Molecular FormulaC13H12INS
Molecular Weight341.22 g/mol
Exact Mass340.97
IUPAC Name4-[(4-iodophenyl)methylsulfanyl]aniline
SMILESNc1ccc(SCc2ccc(I)cc2)cc1
InChIInChI=1S/C13H12INS/c14-11-3-1-10(2-4-11)9-16-13-7-5-12(15)6-8-13/h1-8H,9,15H2
InChIKeyVBVZSUWYDOSTDO-UHFFFAOYSA-N
XLogP4.17
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.22
LogP ≤ 54.17
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-bromo-4-[(4-iodophenyl)methylsulfanyl]benzene
CID 65490747
4-(pyridin-4-ylsulfanylmethyl)aniline
CID 18005148
[4-[(4-iodophenyl)methylsulfanyl]phenyl]-diphenylsilane
CID 174063688
4-[(6-chloro-3-pyridinyl)methylsulfanyl]aniline
CID 20537892
ethane;4-iodoaniline
CID 91398425
4-[(3-bromophenyl)sulfanylmethyl]aniline
CID 62805320
3-[(4-iodophenyl)methylsulfanyl]pyrazin-2-amine
CID 106678528
4-(1,2-oxazol-4-ylmethylsulfanyl)aniline
CID 60869405
4-(1H-pyrazol-4-ylmethylsulfanyl)aniline
CID 130569371
4-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]aniline
CID 43299370
4-[(5-bromo-3-pyridinyl)methylsulfanyl]aniline
CID 104797912
4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]aniline
CID 55211161

Frequently Asked Questions

What is the IUPAC name of 4-[(4-iodophenyl)methylsulfanyl]aniline?
The IUPAC name of 4-[(4-iodophenyl)methylsulfanyl]aniline (CID 65478638) is 4-[(4-iodophenyl)methylsulfanyl]aniline.
What is the SMILES notation for 4-[(4-iodophenyl)methylsulfanyl]aniline?
The canonical SMILES for 4-[(4-iodophenyl)methylsulfanyl]aniline is Nc1ccc(SCc2ccc(I)cc2)cc1.
What is the InChIKey of 4-[(4-iodophenyl)methylsulfanyl]aniline?
The InChIKey is VBVZSUWYDOSTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12INS/c14-11-3-1-10(2-4-11)9-16-13-7-5-12(15)6-8-13/h1-8H,9,15H2.
What are the key properties of 4-[(4-iodophenyl)methylsulfanyl]aniline?
4-[(4-iodophenyl)methylsulfanyl]aniline has a molecular weight of 341.22 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-iodophenyl)methylsulfanyl]aniline is sourced from PubChem (CID 65478638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).