2-amino-4-(4-pentylphenyl)sulfanylphenol

C17H21NOS — CID 70534127

IUPAC2-amino-4-(4-pentylphenyl)sulfanylphenol
SMILESCCCCCc1ccc(Sc2ccc(O)c(N)c2)cc1
InChIInChI=1S/C17H21NOS/c1-2-3-4-5-13-6-8-14(9-7-13)20-15-10-11-17(19)16(18)12-15/h6-12,19H,2-5,18H2,1H3
InChIKeyJBNAAEBLIVEMLT-UHFFFAOYSA-N
MW287.43 g/mol
LogP4.86
Rot. Bonds6

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

2-amino-4-(4-pentylphenyl)sulfanylphenol (PubChem CID 70534127) has the molecular formula C17H21NOS and a molecular weight of 287.43 g/mol. Its IUPAC name is 2-amino-4-(4-pentylphenyl)sulfanylphenol.

Molecular Properties

Compound Name2-amino-4-(4-pentylphenyl)sulfanylphenol
PubChem CID70534127
Molecular FormulaC17H21NOS
Molecular Weight287.43 g/mol
Exact Mass287.13
IUPAC Name2-amino-4-(4-pentylphenyl)sulfanylphenol
SMILESCCCCCc1ccc(Sc2ccc(O)c(N)c2)cc1
InChIInChI=1S/C17H21NOS/c1-2-3-4-5-13-6-8-14(9-7-13)20-15-10-11-17(19)16(18)12-15/h6-12,19H,2-5,18H2,1H3
InChIKeyJBNAAEBLIVEMLT-UHFFFAOYSA-N
XLogP4.86
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 54.86
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-pentylphenyl)sulfanylphenol?
The IUPAC name of 2-amino-4-(4-pentylphenyl)sulfanylphenol (CID 70534127) is 2-amino-4-(4-pentylphenyl)sulfanylphenol.
What is the SMILES notation for 2-amino-4-(4-pentylphenyl)sulfanylphenol?
The canonical SMILES for 2-amino-4-(4-pentylphenyl)sulfanylphenol is CCCCCc1ccc(Sc2ccc(O)c(N)c2)cc1.
What is the InChIKey of 2-amino-4-(4-pentylphenyl)sulfanylphenol?
The InChIKey is JBNAAEBLIVEMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NOS/c1-2-3-4-5-13-6-8-14(9-7-13)20-15-10-11-17(19)16(18)12-15/h6-12,19H,2-5,18H2,1H3.
What are the key properties of 2-amino-4-(4-pentylphenyl)sulfanylphenol?
2-amino-4-(4-pentylphenyl)sulfanylphenol has a molecular weight of 287.43 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-pentylphenyl)sulfanylphenol is sourced from PubChem (CID 70534127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).