2-amino-4-(4-butylphenyl)sulfanylphenol

C16H19NOS — CID 70535162

IUPAC2-amino-4-(4-butylphenyl)sulfanylphenol
SMILESCCCCc1ccc(Sc2ccc(O)c(N)c2)cc1
InChIInChI=1S/C16H19NOS/c1-2-3-4-12-5-7-13(8-6-12)19-14-9-10-16(18)15(17)11-14/h5-11,18H,2-4,17H2,1H3
InChIKeyGHZBVCIRAYRWBV-UHFFFAOYSA-N
MW273.40 g/mol
LogP4.47
Rot. Bonds5

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

2-amino-4-(4-butylphenyl)sulfanylphenol (PubChem CID 70535162) has the molecular formula C16H19NOS and a molecular weight of 273.40 g/mol. Its IUPAC name is 2-amino-4-(4-butylphenyl)sulfanylphenol.

Molecular Properties

Compound Name2-amino-4-(4-butylphenyl)sulfanylphenol
PubChem CID70535162
Molecular FormulaC16H19NOS
Molecular Weight273.40 g/mol
Exact Mass273.12
IUPAC Name2-amino-4-(4-butylphenyl)sulfanylphenol
SMILESCCCCc1ccc(Sc2ccc(O)c(N)c2)cc1
InChIInChI=1S/C16H19NOS/c1-2-3-4-12-5-7-13(8-6-12)19-14-9-10-16(18)15(17)11-14/h5-11,18H,2-4,17H2,1H3
InChIKeyGHZBVCIRAYRWBV-UHFFFAOYSA-N
XLogP4.47
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 54.47
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-butylphenyl)sulfanylphenol?
The IUPAC name of 2-amino-4-(4-butylphenyl)sulfanylphenol (CID 70535162) is 2-amino-4-(4-butylphenyl)sulfanylphenol.
What is the SMILES notation for 2-amino-4-(4-butylphenyl)sulfanylphenol?
The canonical SMILES for 2-amino-4-(4-butylphenyl)sulfanylphenol is CCCCc1ccc(Sc2ccc(O)c(N)c2)cc1.
What is the InChIKey of 2-amino-4-(4-butylphenyl)sulfanylphenol?
The InChIKey is GHZBVCIRAYRWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NOS/c1-2-3-4-12-5-7-13(8-6-12)19-14-9-10-16(18)15(17)11-14/h5-11,18H,2-4,17H2,1H3.
What are the key properties of 2-amino-4-(4-butylphenyl)sulfanylphenol?
2-amino-4-(4-butylphenyl)sulfanylphenol has a molecular weight of 273.40 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-butylphenyl)sulfanylphenol is sourced from PubChem (CID 70535162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).