(3-aminophenyl)-(4-methylperoxysulfanylphenyl)methanol

C14H15NO3S — CID 123549086

IUPAC(3-aminophenyl)-(4-methylperoxysulfanylphenyl)methanol
SMILESCOOSc1ccc(C(O)c2cccc(N)c2)cc1
InChIInChI=1S/C14H15NO3S/c1-17-18-19-13-7-5-10(6-8-13)14(16)11-3-2-4-12(15)9-11/h2-9,14,16H,15H2,1H3
InChIKeyJPDYZZTWUZGEAH-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.94
Rot. Bonds5

About (3-aminophenyl)-(4-methylperoxysulfanylphenyl)methanol

(3-aminophenyl)-(4-methylperoxysulfanylphenyl)methanol (PubChem CID 123549086) has the molecular formula C14H15NO3S and a molecular weight of 277.35 g/mol. Its IUPAC name is (3-aminophenyl)-(4-methylperoxysulfanylphenyl)methanol.

Molecular Properties

Compound Name(3-aminophenyl)-(4-methylperoxysulfanylphenyl)methanol
PubChem CID123549086
Molecular FormulaC14H15NO3S
Molecular Weight277.35 g/mol
Exact Mass277.08
IUPAC Name(3-aminophenyl)-(4-methylperoxysulfanylphenyl)methanol
SMILESCOOSc1ccc(C(O)c2cccc(N)c2)cc1
InChIInChI=1S/C14H15NO3S/c1-17-18-19-13-7-5-10(6-8-13)14(16)11-3-2-4-12(15)9-11/h2-9,14,16H,15H2,1H3
InChIKeyJPDYZZTWUZGEAH-UHFFFAOYSA-N
XLogP2.94
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3-aminophenyl)-(4-propan-2-ylphenyl)methanol
CID 91678371
(4-amino-3-methoxyphenyl)-phenylmethanol
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(4-ethylsulfanylphenyl)-(3-methoxyphenyl)methanol
CID 106848346
(4-aminophenyl)-(3-propan-2-yloxyphenyl)methanol
CID 106695525
3-[1-(4-methoxyphenyl)sulfanylethyl]aniline
CID 61261653
(3-aminophenyl)-(2,3-dihydro-1H-inden-5-yl)methanol
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(3-cyclopropyloxyphenyl)-(4-methylsulfanylphenyl)methanol
CID 115838445
3-(2,2,2-trifluoro-1-methoxyethyl)aniline
CID 68987189
(S)-[3-[(R)-hydroxy(phenyl)methyl]phenyl]-phenylmethanol
CID 92542470
(S)-(3,4-dimethoxyphenyl)-phenylmethanol
CID 7154230
(2R)-2-(3-aminophenyl)-2-methoxyacetic acid
CID 67007354
(3-methylphenyl)-[4-(trifluoromethylsulfanyl)phenyl]methanol
CID 63894922

Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)-(4-methylperoxysulfanylphenyl)methanol?
The IUPAC name of (3-aminophenyl)-(4-methylperoxysulfanylphenyl)methanol (CID 123549086) is (3-aminophenyl)-(4-methylperoxysulfanylphenyl)methanol.
What is the SMILES notation for (3-aminophenyl)-(4-methylperoxysulfanylphenyl)methanol?
The canonical SMILES for (3-aminophenyl)-(4-methylperoxysulfanylphenyl)methanol is COOSc1ccc(C(O)c2cccc(N)c2)cc1.
What is the InChIKey of (3-aminophenyl)-(4-methylperoxysulfanylphenyl)methanol?
The InChIKey is JPDYZZTWUZGEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-17-18-19-13-7-5-10(6-8-13)14(16)11-3-2-4-12(15)9-11/h2-9,14,16H,15H2,1H3.
What are the key properties of (3-aminophenyl)-(4-methylperoxysulfanylphenyl)methanol?
(3-aminophenyl)-(4-methylperoxysulfanylphenyl)methanol has a molecular weight of 277.35 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl)-(4-methylperoxysulfanylphenyl)methanol is sourced from PubChem (CID 123549086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).