2-[3-[(2-chlorophenyl)methylsulfinyl]propoxy]aniline

C16H18ClNO2S — CID 103289261

IUPAC2-[3-[(2-chlorophenyl)methylsulfinyl]propoxy]aniline
SMILESNc1ccccc1OCCCS(=O)Cc1ccccc1Cl
InChIInChI=1S/C16H18ClNO2S/c17-14-7-2-1-6-13(14)12-21(19)11-5-10-20-16-9-4-3-8-15(16)18/h1-4,6-9H,5,10-12,18H2
InChIKeyFAHIVEYXTCNCHX-UHFFFAOYSA-N
MW323.84 g/mol
LogP3.64
Rot. Bonds7

About 2-[3-[(2-chlorophenyl)methylsulfinyl]propoxy]aniline

2-[3-[(2-chlorophenyl)methylsulfinyl]propoxy]aniline (PubChem CID 103289261) has the molecular formula C16H18ClNO2S and a molecular weight of 323.84 g/mol. Its IUPAC name is 2-[3-[(2-chlorophenyl)methylsulfinyl]propoxy]aniline.

Molecular Properties

Compound Name2-[3-[(2-chlorophenyl)methylsulfinyl]propoxy]aniline
PubChem CID103289261
Molecular FormulaC16H18ClNO2S
Molecular Weight323.84 g/mol
Exact Mass323.07
IUPAC Name2-[3-[(2-chlorophenyl)methylsulfinyl]propoxy]aniline
SMILESNc1ccccc1OCCCS(=O)Cc1ccccc1Cl
InChIInChI=1S/C16H18ClNO2S/c17-14-7-2-1-6-13(14)12-21(19)11-5-10-20-16-9-4-3-8-15(16)18/h1-4,6-9H,5,10-12,18H2
InChIKeyFAHIVEYXTCNCHX-UHFFFAOYSA-N
XLogP3.64
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.84
LogP ≤ 53.64
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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Related Compounds

4-[(2-chlorophenyl)methylsulfinyl]butan-1-amine
CID 103291326
2-[(2-chlorophenyl)methoxy]aniline;hydrochloride
CID 134094943
3-[(2-chlorophenyl)methylsulfinylmethyl]-2-fluoroaniline
CID 107350497
2-[3-(2,3-dichlorophenoxy)propoxy]aniline
CID 43174436
3-[(2-chlorophenyl)methylsulfinyl]-N-propan-2-ylpropan-1-amine
CID 103290393
3-bromo-2-[(2-chlorophenyl)methylsulfinylmethyl]aniline
CID 103289260
6-[(2-chlorophenyl)methylsulfinyl]hexan-3-one
CID 106808641
3-chloro-2-[(2-chlorophenyl)methylsulfinyl]aniline
CID 81185714
2-(2-methoxyethylsulfinylmethyl)aniline
CID 61287219
2-[3-(2-fluorophenyl)sulfinylpropoxy]aniline
CID 61302417
6-[(2-chlorophenyl)methylsulfinyl]-N-methylhexan-2-amine
CID 103290309
2-[2-[(2-chlorophenyl)methylsulfinyl]ethyl]cyclopentan-1-amine
CID 103290288

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-chlorophenyl)methylsulfinyl]propoxy]aniline?
The IUPAC name of 2-[3-[(2-chlorophenyl)methylsulfinyl]propoxy]aniline (CID 103289261) is 2-[3-[(2-chlorophenyl)methylsulfinyl]propoxy]aniline.
What is the SMILES notation for 2-[3-[(2-chlorophenyl)methylsulfinyl]propoxy]aniline?
The canonical SMILES for 2-[3-[(2-chlorophenyl)methylsulfinyl]propoxy]aniline is Nc1ccccc1OCCCS(=O)Cc1ccccc1Cl.
What is the InChIKey of 2-[3-[(2-chlorophenyl)methylsulfinyl]propoxy]aniline?
The InChIKey is FAHIVEYXTCNCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2S/c17-14-7-2-1-6-13(14)12-21(19)11-5-10-20-16-9-4-3-8-15(16)18/h1-4,6-9H,5,10-12,18H2.
What are the key properties of 2-[3-[(2-chlorophenyl)methylsulfinyl]propoxy]aniline?
2-[3-[(2-chlorophenyl)methylsulfinyl]propoxy]aniline has a molecular weight of 323.84 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-chlorophenyl)methylsulfinyl]propoxy]aniline is sourced from PubChem (CID 103289261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).