4-amino-2-[(3,4-dimethylphenyl)sulfanylmethyl]phenol

C15H17NOS — CID 43377168

IUPAC4-amino-2-[(3,4-dimethylphenyl)sulfanylmethyl]phenol
SMILESCc1ccc(SCc2cc(N)ccc2O)cc1C
InChIInChI=1S/C15H17NOS/c1-10-3-5-14(7-11(10)2)18-9-12-8-13(16)4-6-15(12)17/h3-8,17H,9,16H2,1-2H3
InChIKeySRJGHQPOZAGEOM-UHFFFAOYSA-N
MW259.37 g/mol
LogP3.88
Rot. Bonds3

About 4-amino-2-[(3,4-dimethylphenyl)sulfanylmethyl]phenol

4-amino-2-[(3,4-dimethylphenyl)sulfanylmethyl]phenol (PubChem CID 43377168) has the molecular formula C15H17NOS and a molecular weight of 259.37 g/mol. Its IUPAC name is 4-amino-2-[(3,4-dimethylphenyl)sulfanylmethyl]phenol.

Molecular Properties

Compound Name4-amino-2-[(3,4-dimethylphenyl)sulfanylmethyl]phenol
PubChem CID43377168
Molecular FormulaC15H17NOS
Molecular Weight259.37 g/mol
Exact Mass259.10
IUPAC Name4-amino-2-[(3,4-dimethylphenyl)sulfanylmethyl]phenol
SMILESCc1ccc(SCc2cc(N)ccc2O)cc1C
InChIInChI=1S/C15H17NOS/c1-10-3-5-14(7-11(10)2)18-9-12-8-13(16)4-6-15(12)17/h3-8,17H,9,16H2,1-2H3
InChIKeySRJGHQPOZAGEOM-UHFFFAOYSA-N
XLogP3.88
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(5-amino-2-hydroxyphenyl)methylsulfanyl]phenyl]acetamide
CID 43377174
4-amino-2-[(3,4-dimethylanilino)methyl]phenol
CID 18533660
4-amino-2-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]phenol
CID 102924761
4-amino-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenol
CID 63537768
4-[(2,5-dimethylphenyl)methylsulfanyl]aniline
CID 4156794
3-[(4-fluorophenyl)sulfanylmethyl]-4-methoxyaniline
CID 43134707
[3-chloro-4-[(3,4-dimethylphenyl)sulfanylmethyl]phenyl]methanamine
CID 102669115
4-ethoxy-3-[(4-methylphenyl)sulfanylmethyl]aniline
CID 43260271
N-(5-amino-2-methylphenyl)-3-(3,4-dimethylphenyl)sulfanylpropanamide;hydrochloride
CID 120568294
3-[(3,4-dimethylphenyl)sulfanylmethyl]furan-2-carbohydrazide
CID 63581352
4-[(3,4-dimethylphenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid
CID 80730471
6-[(3,4-dimethylphenyl)sulfanylmethyl]pyridin-2-amine
CID 79239222

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(3,4-dimethylphenyl)sulfanylmethyl]phenol?
The IUPAC name of 4-amino-2-[(3,4-dimethylphenyl)sulfanylmethyl]phenol (CID 43377168) is 4-amino-2-[(3,4-dimethylphenyl)sulfanylmethyl]phenol.
What is the SMILES notation for 4-amino-2-[(3,4-dimethylphenyl)sulfanylmethyl]phenol?
The canonical SMILES for 4-amino-2-[(3,4-dimethylphenyl)sulfanylmethyl]phenol is Cc1ccc(SCc2cc(N)ccc2O)cc1C.
What is the InChIKey of 4-amino-2-[(3,4-dimethylphenyl)sulfanylmethyl]phenol?
The InChIKey is SRJGHQPOZAGEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NOS/c1-10-3-5-14(7-11(10)2)18-9-12-8-13(16)4-6-15(12)17/h3-8,17H,9,16H2,1-2H3.
What are the key properties of 4-amino-2-[(3,4-dimethylphenyl)sulfanylmethyl]phenol?
4-amino-2-[(3,4-dimethylphenyl)sulfanylmethyl]phenol has a molecular weight of 259.37 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(3,4-dimethylphenyl)sulfanylmethyl]phenol is sourced from PubChem (CID 43377168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).