3-hexadecylsulfanylaniline

C22H39NS — CID 580365

IUPAC3-hexadecylsulfanylaniline
SMILESCCCCCCCCCCCCCCCCSc1cccc(N)c1
InChIInChI=1S/C22H39NS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-22-18-16-17-21(23)20-22/h16-18,20H,2-15,19,23H2,1H3
InChIKeySRIWTNIWYDUONL-UHFFFAOYSA-N
MW349.63 g/mol
LogP7.84
Rot. Bonds16

About 3-hexadecylsulfanylaniline

3-hexadecylsulfanylaniline (PubChem CID 580365) has the molecular formula C22H39NS and a molecular weight of 349.63 g/mol. Its IUPAC name is 3-hexadecylsulfanylaniline.

Molecular Properties

Compound Name3-hexadecylsulfanylaniline
PubChem CID580365
Molecular FormulaC22H39NS
Molecular Weight349.63 g/mol
Exact Mass349.28
IUPAC Name3-hexadecylsulfanylaniline
SMILESCCCCCCCCCCCCCCCCSc1cccc(N)c1
InChIInChI=1S/C22H39NS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-22-18-16-17-21(23)20-22/h16-18,20H,2-15,19,23H2,1H3
InChIKeySRIWTNIWYDUONL-UHFFFAOYSA-N
XLogP7.84
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.63
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-hexadecylsulfanylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-hexadecylsulfanylaniline?
The IUPAC name of 3-hexadecylsulfanylaniline (CID 580365) is 3-hexadecylsulfanylaniline.
What is the SMILES notation for 3-hexadecylsulfanylaniline?
The canonical SMILES for 3-hexadecylsulfanylaniline is CCCCCCCCCCCCCCCCSc1cccc(N)c1.
What is the InChIKey of 3-hexadecylsulfanylaniline?
The InChIKey is SRIWTNIWYDUONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-22-18-16-17-21(23)20-22/h16-18,20H,2-15,19,23H2,1H3.
What are the key properties of 3-hexadecylsulfanylaniline?
3-hexadecylsulfanylaniline has a molecular weight of 349.63 g/mol, XLogP of 7.84, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadecylsulfanylaniline is sourced from PubChem (CID 580365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).