2-(3-chlorophenyl)sulfanyl-4-fluoro-5-iodoaniline

C12H8ClFINS — CID 66101162

IUPAC2-(3-chlorophenyl)sulfanyl-4-fluoro-5-iodoaniline
SMILESNc1cc(I)c(F)cc1Sc1cccc(Cl)c1
InChIInChI=1S/C12H8ClFINS/c13-7-2-1-3-8(4-7)17-12-5-9(14)10(15)6-11(12)16/h1-6H,16H2
InChIKeyJDQSZOJKVIHUDD-UHFFFAOYSA-N
MW379.63 g/mol
LogP4.82
Rot. Bonds2

About 2-(3-chlorophenyl)sulfanyl-4-fluoro-5-iodoaniline

2-(3-chlorophenyl)sulfanyl-4-fluoro-5-iodoaniline (PubChem CID 66101162) has the molecular formula C12H8ClFINS and a molecular weight of 379.63 g/mol. Its IUPAC name is 2-(3-chlorophenyl)sulfanyl-4-fluoro-5-iodoaniline.

Molecular Properties

Compound Name2-(3-chlorophenyl)sulfanyl-4-fluoro-5-iodoaniline
PubChem CID66101162
Molecular FormulaC12H8ClFINS
Molecular Weight379.63 g/mol
Exact Mass378.91
IUPAC Name2-(3-chlorophenyl)sulfanyl-4-fluoro-5-iodoaniline
SMILESNc1cc(I)c(F)cc1Sc1cccc(Cl)c1
InChIInChI=1S/C12H8ClFINS/c13-7-2-1-3-8(4-7)17-12-5-9(14)10(15)6-11(12)16/h1-6H,16H2
InChIKeyJDQSZOJKVIHUDD-UHFFFAOYSA-N
XLogP4.82
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.63
LogP ≤ 54.82
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

5-chloro-2-(3-chlorophenyl)sulfanylaniline
CID 3026812
(1S)-1-[2-(3-chlorophenyl)sulfanyl-6-fluorophenyl]ethanamine
CID 78938952
4-chloro-2-(3,4-difluorophenyl)sulfanylaniline
CID 113315968
4-fluoro-5-iodo-2-(3-methylbutan-2-ylsulfanyl)aniline
CID 107747945
[4-(3-chlorophenyl)sulfanyl-3-fluorophenyl]methanamine
CID 62647190
1-[2-(3-chlorophenyl)sulfanyl-6-fluorophenyl]ethanol
CID 55239481
methyl 2-amino-5-(3-chlorophenyl)sulfanyl-4-fluorobenzoate
CID 63423823
1-[4-(3-chlorophenyl)sulfanyl-3-fluorophenyl]propan-2-amine
CID 63817979
[2-(3-chlorophenyl)sulfanyl-5-fluorophenyl]methanamine
CID 63674010
1-(3-chlorophenyl)sulfanyl-3-fluoro-2-nitrobenzene
CID 62689653
4-chloro-2-(3-methoxyphenyl)sulfanylaniline
CID 115469501
2-(3-chlorophenyl)sulfanylbenzenethiol
CID 57165343

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)sulfanyl-4-fluoro-5-iodoaniline?
The IUPAC name of 2-(3-chlorophenyl)sulfanyl-4-fluoro-5-iodoaniline (CID 66101162) is 2-(3-chlorophenyl)sulfanyl-4-fluoro-5-iodoaniline.
What is the SMILES notation for 2-(3-chlorophenyl)sulfanyl-4-fluoro-5-iodoaniline?
The canonical SMILES for 2-(3-chlorophenyl)sulfanyl-4-fluoro-5-iodoaniline is Nc1cc(I)c(F)cc1Sc1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)sulfanyl-4-fluoro-5-iodoaniline?
The InChIKey is JDQSZOJKVIHUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClFINS/c13-7-2-1-3-8(4-7)17-12-5-9(14)10(15)6-11(12)16/h1-6H,16H2.
What are the key properties of 2-(3-chlorophenyl)sulfanyl-4-fluoro-5-iodoaniline?
2-(3-chlorophenyl)sulfanyl-4-fluoro-5-iodoaniline has a molecular weight of 379.63 g/mol, XLogP of 4.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)sulfanyl-4-fluoro-5-iodoaniline is sourced from PubChem (CID 66101162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).