4-(4-ethylphenyl)sulfanyl-3-iodoaniline

C14H14INS — CID 91880194

IUPAC4-(4-ethylphenyl)sulfanyl-3-iodoaniline
SMILESCCc1ccc(Sc2ccc(N)cc2I)cc1
InChIInChI=1S/C14H14INS/c1-2-10-3-6-12(7-4-10)17-14-8-5-11(16)9-13(14)15/h3-9H,2,16H2,1H3
InChIKeyMRPMITQDBNEPHX-UHFFFAOYSA-N
MW355.24 g/mol
LogP4.59
Rot. Bonds3

About 4-(4-ethylphenyl)sulfanyl-3-iodoaniline

4-(4-ethylphenyl)sulfanyl-3-iodoaniline (PubChem CID 91880194) has the molecular formula C14H14INS and a molecular weight of 355.24 g/mol. Its IUPAC name is 4-(4-ethylphenyl)sulfanyl-3-iodoaniline.

Molecular Properties

Compound Name4-(4-ethylphenyl)sulfanyl-3-iodoaniline
PubChem CID91880194
Molecular FormulaC14H14INS
Molecular Weight355.24 g/mol
Exact Mass354.99
IUPAC Name4-(4-ethylphenyl)sulfanyl-3-iodoaniline
SMILESCCc1ccc(Sc2ccc(N)cc2I)cc1
InChIInChI=1S/C14H14INS/c1-2-10-3-6-12(7-4-10)17-14-8-5-11(16)9-13(14)15/h3-9H,2,16H2,1H3
InChIKeyMRPMITQDBNEPHX-UHFFFAOYSA-N
XLogP4.59
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 ≤ 54.59
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

3-iodo-4-(4-methoxyphenyl)sulfanylaniline
CID 66093804
5-ethyl-2-(4-iodophenyl)sulfanylaniline
CID 91878146
5-chloro-2-(4-ethylphenyl)sulfanylaniline
CID 91877108
4-(4-ethylphenyl)sulfanylbenzene-1,2-diamine
CID 91880178
4-butan-2-ylsulfanyl-3-iodoaniline
CID 66094831
2-[4-(4-ethoxycarbonyl-2-iodophenyl)sulfanylphenyl]acetic acid
CID 91879277
4-ethyl-1-(4-iodophenyl)sulfanyl-2-methoxybenzene
CID 91878147
4-bromo-1-(4-ethylphenyl)sulfanyl-2-methylbenzene
CID 91877718
4-ethylaniline;hydrobromide
CID 86059477
5-ethyl-2-(4-iodophenyl)sulfanylbenzonitrile
CID 91878144
4-bromo-1-(4-ethylphenyl)sulfanyl-2-fluorobenzene
CID 91877705
5-bromo-2-(4-ethylphenyl)sulfanylphenol
CID 91877717

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylphenyl)sulfanyl-3-iodoaniline?
The IUPAC name of 4-(4-ethylphenyl)sulfanyl-3-iodoaniline (CID 91880194) is 4-(4-ethylphenyl)sulfanyl-3-iodoaniline.
What is the SMILES notation for 4-(4-ethylphenyl)sulfanyl-3-iodoaniline?
The canonical SMILES for 4-(4-ethylphenyl)sulfanyl-3-iodoaniline is CCc1ccc(Sc2ccc(N)cc2I)cc1.
What is the InChIKey of 4-(4-ethylphenyl)sulfanyl-3-iodoaniline?
The InChIKey is MRPMITQDBNEPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14INS/c1-2-10-3-6-12(7-4-10)17-14-8-5-11(16)9-13(14)15/h3-9H,2,16H2,1H3.
What are the key properties of 4-(4-ethylphenyl)sulfanyl-3-iodoaniline?
4-(4-ethylphenyl)sulfanyl-3-iodoaniline has a molecular weight of 355.24 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylphenyl)sulfanyl-3-iodoaniline is sourced from PubChem (CID 91880194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).