2-amino-4-(4-pentylphenyl)sulfinylphenol

C17H21NO2S — CID 70533093

IUPAC2-amino-4-(4-pentylphenyl)sulfinylphenol
SMILESCCCCCc1ccc(S(=O)c2ccc(O)c(N)c2)cc1
InChIInChI=1S/C17H21NO2S/c1-2-3-4-5-13-6-8-14(9-7-13)21(20)15-10-11-17(19)16(18)12-15/h6-12,19H,2-5,18H2,1H3
InChIKeyCKNDXQSZPARIEV-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.87
Rot. Bonds6

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

2-amino-4-(4-pentylphenyl)sulfinylphenol (PubChem CID 70533093) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is 2-amino-4-(4-pentylphenyl)sulfinylphenol.

Molecular Properties

Compound Name2-amino-4-(4-pentylphenyl)sulfinylphenol
PubChem CID70533093
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Name2-amino-4-(4-pentylphenyl)sulfinylphenol
SMILESCCCCCc1ccc(S(=O)c2ccc(O)c(N)c2)cc1
InChIInChI=1S/C17H21NO2S/c1-2-3-4-5-13-6-8-14(9-7-13)21(20)15-10-11-17(19)16(18)12-15/h6-12,19H,2-5,18H2,1H3
InChIKeyCKNDXQSZPARIEV-UHFFFAOYSA-N
XLogP3.87
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.87
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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Related Compounds

1-butyl-4-(4-butylphenyl)sulfinylbenzene
CID 67534352
2-amino-4-(4-butylphenyl)sulfanylphenol
CID 70535162
4-pentylbenzenesulfinate
CID 18761763
2-amino-4-octadecylphenol;4-hydroxybenzoic acid;methane
CID 70372550
sodium 4-pentylbenzenesulfinate
CID 23714332
sodium 4-octylbenzenesulfinate
CID 23714330
2-ethyl-4-heptylphenol
CID 58289223
N-[2-amino-4-(3-butylphenyl)sulfinylphenyl]acetamide
CID 70626035
(4-pentylphenyl)methanesulfinic acid
CID 174364743
2-[(2-hydroxy-5-octadecylphenyl)disulfanyl]-4-octadecylphenol
CID 71319393
4-amino-3-pentylbenzenesulfinic acid
CID 174393262
2-amino-4-(4-dodecylphenyl)sulfanyl-5-nitrophenol
CID 14242021

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-pentylphenyl)sulfinylphenol?
The IUPAC name of 2-amino-4-(4-pentylphenyl)sulfinylphenol (CID 70533093) is 2-amino-4-(4-pentylphenyl)sulfinylphenol.
What is the SMILES notation for 2-amino-4-(4-pentylphenyl)sulfinylphenol?
The canonical SMILES for 2-amino-4-(4-pentylphenyl)sulfinylphenol is CCCCCc1ccc(S(=O)c2ccc(O)c(N)c2)cc1.
What is the InChIKey of 2-amino-4-(4-pentylphenyl)sulfinylphenol?
The InChIKey is CKNDXQSZPARIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-2-3-4-5-13-6-8-14(9-7-13)21(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)sulfinylphenol?
2-amino-4-(4-pentylphenyl)sulfinylphenol has a molecular weight of 303.43 g/mol, XLogP of 3.87, 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)sulfinylphenol is sourced from PubChem (CID 70533093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).