4-chloro-3-(2,5-diaminophenyl)sulfanylphenol

C12H11ClN2OS — CID 118867611

IUPAC4-chloro-3-(2,5-diaminophenyl)sulfanylphenol
SMILESNc1ccc(N)c(Sc2cc(O)ccc2Cl)c1
InChIInChI=1S/C12H11ClN2OS/c13-9-3-2-8(16)6-11(9)17-12-5-7(14)1-4-10(12)15/h1-6,16H,14-15H2
InChIKeyNROGEOZOGYZYEO-UHFFFAOYSA-N
MW266.75 g/mol
LogP3.36
Rot. Bonds2

About 4-chloro-3-(2,5-diaminophenyl)sulfanylphenol

4-chloro-3-(2,5-diaminophenyl)sulfanylphenol (PubChem CID 118867611) has the molecular formula C12H11ClN2OS and a molecular weight of 266.75 g/mol. Its IUPAC name is 4-chloro-3-(2,5-diaminophenyl)sulfanylphenol.

Molecular Properties

Compound Name4-chloro-3-(2,5-diaminophenyl)sulfanylphenol
PubChem CID118867611
Molecular FormulaC12H11ClN2OS
Molecular Weight266.75 g/mol
Exact Mass266.03
IUPAC Name4-chloro-3-(2,5-diaminophenyl)sulfanylphenol
SMILESNc1ccc(N)c(Sc2cc(O)ccc2Cl)c1
InChIInChI=1S/C12H11ClN2OS/c13-9-3-2-8(16)6-11(9)17-12-5-7(14)1-4-10(12)15/h1-6,16H,14-15H2
InChIKeyNROGEOZOGYZYEO-UHFFFAOYSA-N
XLogP3.36
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.75
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(2,5-diaminophenyl)sulfanylphenol?
The IUPAC name of 4-chloro-3-(2,5-diaminophenyl)sulfanylphenol (CID 118867611) is 4-chloro-3-(2,5-diaminophenyl)sulfanylphenol.
What is the SMILES notation for 4-chloro-3-(2,5-diaminophenyl)sulfanylphenol?
The canonical SMILES for 4-chloro-3-(2,5-diaminophenyl)sulfanylphenol is Nc1ccc(N)c(Sc2cc(O)ccc2Cl)c1.
What is the InChIKey of 4-chloro-3-(2,5-diaminophenyl)sulfanylphenol?
The InChIKey is NROGEOZOGYZYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2OS/c13-9-3-2-8(16)6-11(9)17-12-5-7(14)1-4-10(12)15/h1-6,16H,14-15H2.
What are the key properties of 4-chloro-3-(2,5-diaminophenyl)sulfanylphenol?
4-chloro-3-(2,5-diaminophenyl)sulfanylphenol has a molecular weight of 266.75 g/mol, XLogP of 3.36, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(2,5-diaminophenyl)sulfanylphenol is sourced from PubChem (CID 118867611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).