3-chloro-2-(1H-imidazol-2-ylsulfanyl)aniline

C9H8ClN3S — CID 107779412

IUPAC3-chloro-2-(1H-imidazol-2-ylsulfanyl)aniline
SMILESNc1cccc(Cl)c1Sc1ncc[nH]1
InChIInChI=1S/C9H8ClN3S/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-5H,11H2,(H,12,13)
InChIKeyFMAMJAXJRPNBRJ-UHFFFAOYSA-N
MW225.70 g/mol
LogP2.80
Rot. Bonds2

About 3-chloro-2-(1H-imidazol-2-ylsulfanyl)aniline

3-chloro-2-(1H-imidazol-2-ylsulfanyl)aniline (PubChem CID 107779412) has the molecular formula C9H8ClN3S and a molecular weight of 225.70 g/mol. Its IUPAC name is 3-chloro-2-(1H-imidazol-2-ylsulfanyl)aniline.

Molecular Properties

Compound Name3-chloro-2-(1H-imidazol-2-ylsulfanyl)aniline
PubChem CID107779412
Molecular FormulaC9H8ClN3S
Molecular Weight225.70 g/mol
Exact Mass225.01
IUPAC Name3-chloro-2-(1H-imidazol-2-ylsulfanyl)aniline
SMILESNc1cccc(Cl)c1Sc1ncc[nH]1
InChIInChI=1S/C9H8ClN3S/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-5H,11H2,(H,12,13)
InChIKeyFMAMJAXJRPNBRJ-UHFFFAOYSA-N
XLogP2.80
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.70
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(1H-imidazol-2-ylsulfanyl)aniline?
The IUPAC name of 3-chloro-2-(1H-imidazol-2-ylsulfanyl)aniline (CID 107779412) is 3-chloro-2-(1H-imidazol-2-ylsulfanyl)aniline.
What is the SMILES notation for 3-chloro-2-(1H-imidazol-2-ylsulfanyl)aniline?
The canonical SMILES for 3-chloro-2-(1H-imidazol-2-ylsulfanyl)aniline is Nc1cccc(Cl)c1Sc1ncc[nH]1.
What is the InChIKey of 3-chloro-2-(1H-imidazol-2-ylsulfanyl)aniline?
The InChIKey is FMAMJAXJRPNBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3S/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-5H,11H2,(H,12,13).
What are the key properties of 3-chloro-2-(1H-imidazol-2-ylsulfanyl)aniline?
3-chloro-2-(1H-imidazol-2-ylsulfanyl)aniline has a molecular weight of 225.70 g/mol, XLogP of 2.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(1H-imidazol-2-ylsulfanyl)aniline is sourced from PubChem (CID 107779412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).