2-[3-(3-chlorophenyl)sulfanylpropoxy]aniline

C15H16ClNOS — CID 62645754

IUPAC2-[3-(3-chlorophenyl)sulfanylpropoxy]aniline
SMILESNc1ccccc1OCCCSc1cccc(Cl)c1
InChIInChI=1S/C15H16ClNOS/c16-12-5-3-6-13(11-12)19-10-4-9-18-15-8-2-1-7-14(15)17/h1-3,5-8,11H,4,9-10,17H2
InChIKeyUVRMIBHOHAOTRK-UHFFFAOYSA-N
MW293.82 g/mol
LogP4.48
Rot. Bonds6

About 2-[3-(3-chlorophenyl)sulfanylpropoxy]aniline

2-[3-(3-chlorophenyl)sulfanylpropoxy]aniline (PubChem CID 62645754) has the molecular formula C15H16ClNOS and a molecular weight of 293.82 g/mol. Its IUPAC name is 2-[3-(3-chlorophenyl)sulfanylpropoxy]aniline.

Molecular Properties

Compound Name2-[3-(3-chlorophenyl)sulfanylpropoxy]aniline
PubChem CID62645754
Molecular FormulaC15H16ClNOS
Molecular Weight293.82 g/mol
Exact Mass293.06
IUPAC Name2-[3-(3-chlorophenyl)sulfanylpropoxy]aniline
SMILESNc1ccccc1OCCCSc1cccc(Cl)c1
InChIInChI=1S/C15H16ClNOS/c16-12-5-3-6-13(11-12)19-10-4-9-18-15-8-2-1-7-14(15)17/h1-3,5-8,11H,4,9-10,17H2
InChIKeyUVRMIBHOHAOTRK-UHFFFAOYSA-N
XLogP4.48
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.82
LogP ≤ 54.48
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'}

Analyze 2-[3-(3-chlorophenyl)sulfanylpropoxy]aniline with MolForge

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

Launch Full Analysis

Related Compounds

2-[3-(3-chlorophenoxy)propoxy]aniline
CID 43365954
4-chloro-2-(2-phenylsulfanylethoxy)aniline
CID 79211920
2-[2-(3-methylphenyl)sulfanylethoxy]aniline
CID 61243430
2-[2-(2,4-dichlorophenoxy)ethoxy]aniline
CID 39418958
2-[3-(2-bromo-4-chlorophenoxy)propoxy]aniline
CID 43365975
2-[3-(2,5-difluorophenyl)sulfanylpropoxy]aniline
CID 43518988
3-[3-(3-chlorophenyl)sulfanylpropoxy]benzoic acid
CID 63530993
2-[3-(2,3-dichlorophenoxy)propoxy]aniline
CID 43174436
ethyl 4-(3-chlorophenyl)sulfanylbutanoate
CID 117058890
[2-[3-(3-methylphenyl)sulfanylpropoxy]phenyl]methanamine
CID 61243254
2-[2-(4-propan-2-ylphenyl)sulfanylethoxy]aniline
CID 43174497
4-(3-chlorophenyl)sulfanyl-2-ethoxyaniline
CID 63677822

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chlorophenyl)sulfanylpropoxy]aniline?
The IUPAC name of 2-[3-(3-chlorophenyl)sulfanylpropoxy]aniline (CID 62645754) is 2-[3-(3-chlorophenyl)sulfanylpropoxy]aniline.
What is the SMILES notation for 2-[3-(3-chlorophenyl)sulfanylpropoxy]aniline?
The canonical SMILES for 2-[3-(3-chlorophenyl)sulfanylpropoxy]aniline is Nc1ccccc1OCCCSc1cccc(Cl)c1.
What is the InChIKey of 2-[3-(3-chlorophenyl)sulfanylpropoxy]aniline?
The InChIKey is UVRMIBHOHAOTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNOS/c16-12-5-3-6-13(11-12)19-10-4-9-18-15-8-2-1-7-14(15)17/h1-3,5-8,11H,4,9-10,17H2.
What are the key properties of 2-[3-(3-chlorophenyl)sulfanylpropoxy]aniline?
2-[3-(3-chlorophenyl)sulfanylpropoxy]aniline has a molecular weight of 293.82 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chlorophenyl)sulfanylpropoxy]aniline is sourced from PubChem (CID 62645754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).