3-(benzylsulfanylmethyl)-4-octoxyaniline

C22H31NOS — CID 24847054

IUPAC3-(benzylsulfanylmethyl)-4-octoxyaniline
SMILESCCCCCCCCOc1ccc(N)cc1CSCc1ccccc1
InChIInChI=1S/C22H31NOS/c1-2-3-4-5-6-10-15-24-22-14-13-21(23)16-20(22)18-25-17-19-11-8-7-9-12-19/h7-9,11-14,16H,2-6,10,15,17-18,23H2,1H3
InChIKeyJWLSPCPSSJXGIJ-UHFFFAOYSA-N
MW357.56 g/mol
LogP6.44
Rot. Bonds12

About 3-(benzylsulfanylmethyl)-4-octoxyaniline

3-(benzylsulfanylmethyl)-4-octoxyaniline (PubChem CID 24847054) has the molecular formula C22H31NOS and a molecular weight of 357.56 g/mol. Its IUPAC name is 3-(benzylsulfanylmethyl)-4-octoxyaniline.

Molecular Properties

Compound Name3-(benzylsulfanylmethyl)-4-octoxyaniline
PubChem CID24847054
Molecular FormulaC22H31NOS
Molecular Weight357.56 g/mol
Exact Mass357.21
IUPAC Name3-(benzylsulfanylmethyl)-4-octoxyaniline
SMILESCCCCCCCCOc1ccc(N)cc1CSCc1ccccc1
InChIInChI=1S/C22H31NOS/c1-2-3-4-5-6-10-15-24-22-14-13-21(23)16-20(22)18-25-17-19-11-8-7-9-12-19/h7-9,11-14,16H,2-6,10,15,17-18,23H2,1H3
InChIKeyJWLSPCPSSJXGIJ-UHFFFAOYSA-N
XLogP6.44
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.56
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(benzylsulfanylmethyl)-4-octoxyaniline?
The IUPAC name of 3-(benzylsulfanylmethyl)-4-octoxyaniline (CID 24847054) is 3-(benzylsulfanylmethyl)-4-octoxyaniline.
What is the SMILES notation for 3-(benzylsulfanylmethyl)-4-octoxyaniline?
The canonical SMILES for 3-(benzylsulfanylmethyl)-4-octoxyaniline is CCCCCCCCOc1ccc(N)cc1CSCc1ccccc1.
What is the InChIKey of 3-(benzylsulfanylmethyl)-4-octoxyaniline?
The InChIKey is JWLSPCPSSJXGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NOS/c1-2-3-4-5-6-10-15-24-22-14-13-21(23)16-20(22)18-25-17-19-11-8-7-9-12-19/h7-9,11-14,16H,2-6,10,15,17-18,23H2,1H3.
What are the key properties of 3-(benzylsulfanylmethyl)-4-octoxyaniline?
3-(benzylsulfanylmethyl)-4-octoxyaniline has a molecular weight of 357.56 g/mol, XLogP of 6.44, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylsulfanylmethyl)-4-octoxyaniline is sourced from PubChem (CID 24847054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).