2-amino-4-(4-hexylphenyl)sulfanylphenol

C18H23NOS — CID 70534030

IUPAC2-amino-4-(4-hexylphenyl)sulfanylphenol
SMILESCCCCCCc1ccc(Sc2ccc(O)c(N)c2)cc1
InChIInChI=1S/C18H23NOS/c1-2-3-4-5-6-14-7-9-15(10-8-14)21-16-11-12-18(20)17(19)13-16/h7-13,20H,2-6,19H2,1H3
InChIKeyCEQNQTAISZFATD-UHFFFAOYSA-N
MW301.46 g/mol
LogP5.25
Rot. Bonds7

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

2-amino-4-(4-hexylphenyl)sulfanylphenol (PubChem CID 70534030) has the molecular formula C18H23NOS and a molecular weight of 301.46 g/mol. Its IUPAC name is 2-amino-4-(4-hexylphenyl)sulfanylphenol.

Molecular Properties

Compound Name2-amino-4-(4-hexylphenyl)sulfanylphenol
PubChem CID70534030
Molecular FormulaC18H23NOS
Molecular Weight301.46 g/mol
Exact Mass301.15
IUPAC Name2-amino-4-(4-hexylphenyl)sulfanylphenol
SMILESCCCCCCc1ccc(Sc2ccc(O)c(N)c2)cc1
InChIInChI=1S/C18H23NOS/c1-2-3-4-5-6-14-7-9-15(10-8-14)21-16-11-12-18(20)17(19)13-16/h7-13,20H,2-6,19H2,1H3
InChIKeyCEQNQTAISZFATD-UHFFFAOYSA-N
XLogP5.25
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.46
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-hexylphenyl)sulfanylphenol?
The IUPAC name of 2-amino-4-(4-hexylphenyl)sulfanylphenol (CID 70534030) is 2-amino-4-(4-hexylphenyl)sulfanylphenol.
What is the SMILES notation for 2-amino-4-(4-hexylphenyl)sulfanylphenol?
The canonical SMILES for 2-amino-4-(4-hexylphenyl)sulfanylphenol is CCCCCCc1ccc(Sc2ccc(O)c(N)c2)cc1.
What is the InChIKey of 2-amino-4-(4-hexylphenyl)sulfanylphenol?
The InChIKey is CEQNQTAISZFATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NOS/c1-2-3-4-5-6-14-7-9-15(10-8-14)21-16-11-12-18(20)17(19)13-16/h7-13,20H,2-6,19H2,1H3.
What are the key properties of 2-amino-4-(4-hexylphenyl)sulfanylphenol?
2-amino-4-(4-hexylphenyl)sulfanylphenol has a molecular weight of 301.46 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-hexylphenyl)sulfanylphenol is sourced from PubChem (CID 70534030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).