2-(butylsulfinylmethyl)-3-chloroaniline

C11H16ClNOS — CID 63747357

IUPAC2-(butylsulfinylmethyl)-3-chloroaniline
SMILESCCCCS(=O)Cc1c(N)cccc1Cl
InChIInChI=1S/C11H16ClNOS/c1-2-3-7-15(14)8-9-10(12)5-4-6-11(9)13/h4-6H,2-3,7-8,13H2,1H3
InChIKeyUAHIRKHYTIKOQV-UHFFFAOYSA-N
MW245.78 g/mol
LogP2.97
Rot. Bonds5

About 2-(butylsulfinylmethyl)-3-chloroaniline

2-(butylsulfinylmethyl)-3-chloroaniline (PubChem CID 63747357) has the molecular formula C11H16ClNOS and a molecular weight of 245.78 g/mol. Its IUPAC name is 2-(butylsulfinylmethyl)-3-chloroaniline.

Molecular Properties

Compound Name2-(butylsulfinylmethyl)-3-chloroaniline
PubChem CID63747357
Molecular FormulaC11H16ClNOS
Molecular Weight245.78 g/mol
Exact Mass245.06
IUPAC Name2-(butylsulfinylmethyl)-3-chloroaniline
SMILESCCCCS(=O)Cc1c(N)cccc1Cl
InChIInChI=1S/C11H16ClNOS/c1-2-3-7-15(14)8-9-10(12)5-4-6-11(9)13/h4-6H,2-3,7-8,13H2,1H3
InChIKeyUAHIRKHYTIKOQV-UHFFFAOYSA-N
XLogP2.97
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.78
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-3-chloroaniline
CID 14012386
3-chloro-2-[(4-chlorophenyl)sulfinylmethyl]aniline
CID 55242453
3-chloro-2-propylsulfinylaniline
CID 81185466
[3-(butylsulfinylmethyl)phenyl]methanamine
CID 81328267
2-[(2-amino-6-chlorophenyl)methyl-butylamino]acetamide
CID 63747289
3-bromo-2-[(2-chlorophenyl)methylsulfinylmethyl]aniline
CID 103289260
3-chloro-2-(fluoromethyl)aniline
CID 70612781
3-chloro-2-[(chloroamino)methyl]aniline
CID 57472377
2-[3-[(2-chlorophenyl)methylsulfinyl]propoxy]aniline
CID 103289261
3-amino-2-decylphenol
CID 70595254
3-chloro-2-heptylphenol
CID 71090054
3-bromo-2-(2-methoxyethylsulfinylmethyl)aniline
CID 61286809

Frequently Asked Questions

What is the IUPAC name of 2-(butylsulfinylmethyl)-3-chloroaniline?
The IUPAC name of 2-(butylsulfinylmethyl)-3-chloroaniline (CID 63747357) is 2-(butylsulfinylmethyl)-3-chloroaniline.
What is the SMILES notation for 2-(butylsulfinylmethyl)-3-chloroaniline?
The canonical SMILES for 2-(butylsulfinylmethyl)-3-chloroaniline is CCCCS(=O)Cc1c(N)cccc1Cl.
What is the InChIKey of 2-(butylsulfinylmethyl)-3-chloroaniline?
The InChIKey is UAHIRKHYTIKOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNOS/c1-2-3-7-15(14)8-9-10(12)5-4-6-11(9)13/h4-6H,2-3,7-8,13H2,1H3.
What are the key properties of 2-(butylsulfinylmethyl)-3-chloroaniline?
2-(butylsulfinylmethyl)-3-chloroaniline has a molecular weight of 245.78 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylsulfinylmethyl)-3-chloroaniline is sourced from PubChem (CID 63747357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).