4-[3-(oxetan-3-ylsulfanyl)propoxy]aniline

C12H17NO2S — CID 79326828

IUPAC4-[3-(oxetan-3-ylsulfanyl)propoxy]aniline
SMILESNc1ccc(OCCCSC2COC2)cc1
InChIInChI=1S/C12H17NO2S/c13-10-2-4-11(5-3-10)15-6-1-7-16-12-8-14-9-12/h2-5,12H,1,6-9,13H2
InChIKeyMLCXYQJERZEJDS-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.17
Rot. Bonds6

About 4-[3-(oxetan-3-ylsulfanyl)propoxy]aniline

4-[3-(oxetan-3-ylsulfanyl)propoxy]aniline (PubChem CID 79326828) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 4-[3-(oxetan-3-ylsulfanyl)propoxy]aniline.

Molecular Properties

Compound Name4-[3-(oxetan-3-ylsulfanyl)propoxy]aniline
PubChem CID79326828
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name4-[3-(oxetan-3-ylsulfanyl)propoxy]aniline
SMILESNc1ccc(OCCCSC2COC2)cc1
InChIInChI=1S/C12H17NO2S/c13-10-2-4-11(5-3-10)15-6-1-7-16-12-8-14-9-12/h2-5,12H,1,6-9,13H2
InChIKeyMLCXYQJERZEJDS-UHFFFAOYSA-N
XLogP2.17
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[19-(4-aminophenoxy)nonadecoxy]aniline
CID 139902778
4-[3-(4-methylphenyl)sulfanylpropoxy]aniline
CID 43366275
4-(3-prop-2-ynylsulfanylpropoxy)aniline
CID 82182957
4-[3-(cyclopentylmethylsulfanyl)propoxy]aniline
CID 63119424
3-[4-[2-(oxetan-3-ylsulfanyl)ethoxy]phenyl]prop-2-enoic acid
CID 79325656
4-[2-[4-[2-(4-aminophenoxy)ethoxy]phenoxy]ethoxy]aniline;azane
CID 67942387
ethane;4-(oxetan-3-yloxy)aniline
CID 169232472
4-[3-(3-methylphenyl)sulfanylpropoxy]aniline
CID 61243241
4-[4-[4-[2-(4-aminophenoxy)ethoxy]phenyl]phenyl]aniline
CID 145159211
4-(3-cyclopentylsulfanylpropoxy)benzoic acid
CID 63115753
4-[3-(4-aminophenoxy)propyl]aniline
CID 146744980
4-(4-phenylsulfanylbutoxy)aniline
CID 82097952

Frequently Asked Questions

What is the IUPAC name of 4-[3-(oxetan-3-ylsulfanyl)propoxy]aniline?
The IUPAC name of 4-[3-(oxetan-3-ylsulfanyl)propoxy]aniline (CID 79326828) is 4-[3-(oxetan-3-ylsulfanyl)propoxy]aniline.
What is the SMILES notation for 4-[3-(oxetan-3-ylsulfanyl)propoxy]aniline?
The canonical SMILES for 4-[3-(oxetan-3-ylsulfanyl)propoxy]aniline is Nc1ccc(OCCCSC2COC2)cc1.
What is the InChIKey of 4-[3-(oxetan-3-ylsulfanyl)propoxy]aniline?
The InChIKey is MLCXYQJERZEJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c13-10-2-4-11(5-3-10)15-6-1-7-16-12-8-14-9-12/h2-5,12H,1,6-9,13H2.
What are the key properties of 4-[3-(oxetan-3-ylsulfanyl)propoxy]aniline?
4-[3-(oxetan-3-ylsulfanyl)propoxy]aniline has a molecular weight of 239.34 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(oxetan-3-ylsulfanyl)propoxy]aniline is sourced from PubChem (CID 79326828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).