2-amino-4-(4-methylphenyl)sulfanylphenol

C13H13NOS — CID 13260618

IUPAC2-amino-4-(4-methylphenyl)sulfanylphenol
SMILESCc1ccc(Sc2ccc(O)c(N)c2)cc1
InChIInChI=1S/C13H13NOS/c1-9-2-4-10(5-3-9)16-11-6-7-13(15)12(14)8-11/h2-8,15H,14H2,1H3
InChIKeyCHNRPBRBMNWERD-UHFFFAOYSA-N
MW231.32 g/mol
LogP3.43
Rot. Bonds2

About 2-amino-4-(4-methylphenyl)sulfanylphenol

2-amino-4-(4-methylphenyl)sulfanylphenol (PubChem CID 13260618) has the molecular formula C13H13NOS and a molecular weight of 231.32 g/mol. Its IUPAC name is 2-amino-4-(4-methylphenyl)sulfanylphenol.

Molecular Properties

Compound Name2-amino-4-(4-methylphenyl)sulfanylphenol
PubChem CID13260618
Molecular FormulaC13H13NOS
Molecular Weight231.32 g/mol
Exact Mass231.07
IUPAC Name2-amino-4-(4-methylphenyl)sulfanylphenol
SMILESCc1ccc(Sc2ccc(O)c(N)c2)cc1
InChIInChI=1S/C13H13NOS/c1-9-2-4-10(5-3-9)16-11-6-7-13(15)12(14)8-11/h2-8,15H,14H2,1H3
InChIKeyCHNRPBRBMNWERD-UHFFFAOYSA-N
XLogP3.43
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-methylphenyl)sulfanylphenol?
The IUPAC name of 2-amino-4-(4-methylphenyl)sulfanylphenol (CID 13260618) is 2-amino-4-(4-methylphenyl)sulfanylphenol.
What is the SMILES notation for 2-amino-4-(4-methylphenyl)sulfanylphenol?
The canonical SMILES for 2-amino-4-(4-methylphenyl)sulfanylphenol is Cc1ccc(Sc2ccc(O)c(N)c2)cc1.
What is the InChIKey of 2-amino-4-(4-methylphenyl)sulfanylphenol?
The InChIKey is CHNRPBRBMNWERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NOS/c1-9-2-4-10(5-3-9)16-11-6-7-13(15)12(14)8-11/h2-8,15H,14H2,1H3.
What are the key properties of 2-amino-4-(4-methylphenyl)sulfanylphenol?
2-amino-4-(4-methylphenyl)sulfanylphenol has a molecular weight of 231.32 g/mol, XLogP of 3.43, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-methylphenyl)sulfanylphenol is sourced from PubChem (CID 13260618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).