4-(4-phenylsulfanylbutoxy)aniline

C16H19NOS — CID 82097952

IUPAC4-(4-phenylsulfanylbutoxy)aniline
SMILESNc1ccc(OCCCCSc2ccccc2)cc1
InChIInChI=1S/C16H19NOS/c17-14-8-10-15(11-9-14)18-12-4-5-13-19-16-6-2-1-3-7-16/h1-3,6-11H,4-5,12-13,17H2
InChIKeyWAQMZIJFPPIBDO-UHFFFAOYSA-N
MW273.40 g/mol
LogP4.22
Rot. Bonds7

About 4-(4-phenylsulfanylbutoxy)aniline

4-(4-phenylsulfanylbutoxy)aniline (PubChem CID 82097952) has the molecular formula C16H19NOS and a molecular weight of 273.40 g/mol. Its IUPAC name is 4-(4-phenylsulfanylbutoxy)aniline.

Molecular Properties

Compound Name4-(4-phenylsulfanylbutoxy)aniline
PubChem CID82097952
Molecular FormulaC16H19NOS
Molecular Weight273.40 g/mol
Exact Mass273.12
IUPAC Name4-(4-phenylsulfanylbutoxy)aniline
SMILESNc1ccc(OCCCCSc2ccccc2)cc1
InChIInChI=1S/C16H19NOS/c17-14-8-10-15(11-9-14)18-12-4-5-13-19-16-6-2-1-3-7-16/h1-3,6-11H,4-5,12-13,17H2
InChIKeyWAQMZIJFPPIBDO-UHFFFAOYSA-N
XLogP4.22
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[3-(4-methylphenyl)sulfanylpropoxy]aniline
CID 43366275
4-[19-(4-aminophenoxy)nonadecoxy]aniline
CID 139902778
4-[5-(4-phenylphenoxy)pentoxy]aniline
CID 24833731
4-[3-(3-methylphenyl)sulfanylpropoxy]aniline
CID 61243241
4-(2-phenylsulfanylethoxy)benzene-1,2-diamine
CID 21496504
4-[2-(4-chlorophenyl)sulfanylethoxy]aniline
CID 43174483
4-[2-(4-fluorophenyl)sulfanylethoxy]aniline
CID 43366307
1-methyl-4-(2-phenylsulfanylethoxy)benzene
CID 21280733
2-[10-(4-aminophenoxy)decoxy]aniline
CID 146356244
4-[3-(3,4-difluorophenyl)sulfanylpropoxy]aniline
CID 43366417
1-methyl-4-(3-phenoxypropylsulfanyl)benzene
CID 101473758
4-[2-(4-tert-butylphenyl)sulfanylethoxy]aniline
CID 43366413

Frequently Asked Questions

What is the IUPAC name of 4-(4-phenylsulfanylbutoxy)aniline?
The IUPAC name of 4-(4-phenylsulfanylbutoxy)aniline (CID 82097952) is 4-(4-phenylsulfanylbutoxy)aniline.
What is the SMILES notation for 4-(4-phenylsulfanylbutoxy)aniline?
The canonical SMILES for 4-(4-phenylsulfanylbutoxy)aniline is Nc1ccc(OCCCCSc2ccccc2)cc1.
What is the InChIKey of 4-(4-phenylsulfanylbutoxy)aniline?
The InChIKey is WAQMZIJFPPIBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NOS/c17-14-8-10-15(11-9-14)18-12-4-5-13-19-16-6-2-1-3-7-16/h1-3,6-11H,4-5,12-13,17H2.
What are the key properties of 4-(4-phenylsulfanylbutoxy)aniline?
4-(4-phenylsulfanylbutoxy)aniline has a molecular weight of 273.40 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenylsulfanylbutoxy)aniline is sourced from PubChem (CID 82097952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).