4-(2-butoxyethylsulfinyl)-2-chloroaniline

C12H18ClNO2S — CID 81201531

IUPAC4-(2-butoxyethylsulfinyl)-2-chloroaniline
SMILESCCCCOCCS(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C12H18ClNO2S/c1-2-3-6-16-7-8-17(15)10-4-5-12(14)11(13)9-10/h4-5,9H,2-3,6-8,14H2,1H3
InChIKeyCJWDTIOKSMCNGV-UHFFFAOYSA-N
MW275.80 g/mol
LogP2.85
Rot. Bonds7

About 4-(2-butoxyethylsulfinyl)-2-chloroaniline

4-(2-butoxyethylsulfinyl)-2-chloroaniline (PubChem CID 81201531) has the molecular formula C12H18ClNO2S and a molecular weight of 275.80 g/mol. Its IUPAC name is 4-(2-butoxyethylsulfinyl)-2-chloroaniline.

Molecular Properties

Compound Name4-(2-butoxyethylsulfinyl)-2-chloroaniline
PubChem CID81201531
Molecular FormulaC12H18ClNO2S
Molecular Weight275.80 g/mol
Exact Mass275.07
IUPAC Name4-(2-butoxyethylsulfinyl)-2-chloroaniline
SMILESCCCCOCCS(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C12H18ClNO2S/c1-2-3-6-16-7-8-17(15)10-4-5-12(14)11(13)9-10/h4-5,9H,2-3,6-8,14H2,1H3
InChIKeyCJWDTIOKSMCNGV-UHFFFAOYSA-N
XLogP2.85
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.80
LogP ≤ 52.85
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

2-chloro-4-(2-propoxyethylsulfinyl)aniline
CID 106460070
2-chloro-4-(3-ethoxypropylsulfinyl)aniline
CID 81202350
2-chloro-4-[2-(2-methylpropoxy)ethylsulfinyl]aniline
CID 106460069
2-chloro-4-(2-methylsulfonylethylsulfinyl)aniline
CID 81202021
4-chloro-3-(2-propoxyethylsulfinyl)aniline
CID 106460067
2-chloro-4-(2-methylbutylsulfinyl)aniline
CID 81201524
2-fluoro-4-pentylsulfinylaniline
CID 81190922
4-benzylsulfinyl-2-chloroaniline
CID 81202131
2-chloro-5-[3-(2-methoxyethoxy)propylsulfinyl]benzoic acid
CID 103411649
2-fluoro-4-[2-(4-methoxyphenoxy)ethylsulfinyl]aniline
CID 81192299
2-chloro-4-(oxan-4-ylmethylsulfinyl)aniline
CID 81201788
2-chloro-4-(4-methylcyclohexyl)sulfinylaniline
CID 81201087

Frequently Asked Questions

What is the IUPAC name of 4-(2-butoxyethylsulfinyl)-2-chloroaniline?
The IUPAC name of 4-(2-butoxyethylsulfinyl)-2-chloroaniline (CID 81201531) is 4-(2-butoxyethylsulfinyl)-2-chloroaniline.
What is the SMILES notation for 4-(2-butoxyethylsulfinyl)-2-chloroaniline?
The canonical SMILES for 4-(2-butoxyethylsulfinyl)-2-chloroaniline is CCCCOCCS(=O)c1ccc(N)c(Cl)c1.
What is the InChIKey of 4-(2-butoxyethylsulfinyl)-2-chloroaniline?
The InChIKey is CJWDTIOKSMCNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2S/c1-2-3-6-16-7-8-17(15)10-4-5-12(14)11(13)9-10/h4-5,9H,2-3,6-8,14H2,1H3.
What are the key properties of 4-(2-butoxyethylsulfinyl)-2-chloroaniline?
4-(2-butoxyethylsulfinyl)-2-chloroaniline has a molecular weight of 275.80 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-butoxyethylsulfinyl)-2-chloroaniline is sourced from PubChem (CID 81201531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).