4-chloro-3-(2-propoxyethylsulfinyl)aniline

C11H16ClNO2S — CID 106460067

IUPAC4-chloro-3-(2-propoxyethylsulfinyl)aniline
SMILESCCCOCCS(=O)c1cc(N)ccc1Cl
InChIInChI=1S/C11H16ClNO2S/c1-2-5-15-6-7-16(14)11-8-9(13)3-4-10(11)12/h3-4,8H,2,5-7,13H2,1H3
InChIKeyBVJJHOWQLXTGPX-UHFFFAOYSA-N
MW261.77 g/mol
LogP2.46
Rot. Bonds6

About 4-chloro-3-(2-propoxyethylsulfinyl)aniline

4-chloro-3-(2-propoxyethylsulfinyl)aniline (PubChem CID 106460067) has the molecular formula C11H16ClNO2S and a molecular weight of 261.77 g/mol. Its IUPAC name is 4-chloro-3-(2-propoxyethylsulfinyl)aniline.

Molecular Properties

Compound Name4-chloro-3-(2-propoxyethylsulfinyl)aniline
PubChem CID106460067
Molecular FormulaC11H16ClNO2S
Molecular Weight261.77 g/mol
Exact Mass261.06
IUPAC Name4-chloro-3-(2-propoxyethylsulfinyl)aniline
SMILESCCCOCCS(=O)c1cc(N)ccc1Cl
InChIInChI=1S/C11H16ClNO2S/c1-2-5-15-6-7-16(14)11-8-9(13)3-4-10(11)12/h3-4,8H,2,5-7,13H2,1H3
InChIKeyBVJJHOWQLXTGPX-UHFFFAOYSA-N
XLogP2.46
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.77
LogP ≤ 52.46
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-chloro-3-(2-propan-2-yloxyethylsulfinyl)aniline
CID 81207267
2-chloro-4-(2-propoxyethylsulfinyl)aniline
CID 106460070
3-chloro-4-(3-ethoxypropylsulfinyl)aniline
CID 81182461
5-bromo-2-(2-propoxyethylsulfinyl)aniline
CID 106459999
2-propoxyethyl 5-amino-2-chlorobenzoate
CID 63686521
4-(2-butoxyethylsulfinyl)-2-chloroaniline
CID 81201531
4-(2-propoxyethylsulfinyl)pyridin-3-amine
CID 106455875
2-(5-amino-2-chlorophenyl)sulfinyl-N-propylacetamide
CID 81201988
4-chloro-3-pentan-3-ylsulfinylaniline
CID 81206698
4-chloro-3-[(2,4,6-trimethylphenyl)methylsulfinyl]aniline
CID 81201855
4-methyl-3-[2-(2-methylpropoxy)ethylsulfinyl]aniline
CID 106460020
3-bromo-4-[2-(2-methoxyethoxy)ethylsulfinyl]aniline
CID 82841925

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(2-propoxyethylsulfinyl)aniline?
The IUPAC name of 4-chloro-3-(2-propoxyethylsulfinyl)aniline (CID 106460067) is 4-chloro-3-(2-propoxyethylsulfinyl)aniline.
What is the SMILES notation for 4-chloro-3-(2-propoxyethylsulfinyl)aniline?
The canonical SMILES for 4-chloro-3-(2-propoxyethylsulfinyl)aniline is CCCOCCS(=O)c1cc(N)ccc1Cl.
What is the InChIKey of 4-chloro-3-(2-propoxyethylsulfinyl)aniline?
The InChIKey is BVJJHOWQLXTGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO2S/c1-2-5-15-6-7-16(14)11-8-9(13)3-4-10(11)12/h3-4,8H,2,5-7,13H2,1H3.
What are the key properties of 4-chloro-3-(2-propoxyethylsulfinyl)aniline?
4-chloro-3-(2-propoxyethylsulfinyl)aniline has a molecular weight of 261.77 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(2-propoxyethylsulfinyl)aniline is sourced from PubChem (CID 106460067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).