3-[(4-bromophenyl)methylsulfinyl]butan-1-amine

C11H16BrNOS — CID 81193519

IUPAC3-[(4-bromophenyl)methylsulfinyl]butan-1-amine
SMILESCC(CCN)S(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C11H16BrNOS/c1-9(6-7-13)15(14)8-10-2-4-11(12)5-3-10/h2-5,9H,6-8,13H2,1H3
InChIKeyPOXDZTUSCPTOPQ-UHFFFAOYSA-N
MW290.23 g/mol
LogP2.44
Rot. Bonds5

About 3-[(4-bromophenyl)methylsulfinyl]butan-1-amine

3-[(4-bromophenyl)methylsulfinyl]butan-1-amine (PubChem CID 81193519) has the molecular formula C11H16BrNOS and a molecular weight of 290.23 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methylsulfinyl]butan-1-amine.

Molecular Properties

Compound Name3-[(4-bromophenyl)methylsulfinyl]butan-1-amine
PubChem CID81193519
Molecular FormulaC11H16BrNOS
Molecular Weight290.23 g/mol
Exact Mass289.01
IUPAC Name3-[(4-bromophenyl)methylsulfinyl]butan-1-amine
SMILESCC(CCN)S(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C11H16BrNOS/c1-9(6-7-13)15(14)8-10-2-4-11(12)5-3-10/h2-5,9H,6-8,13H2,1H3
InChIKeyPOXDZTUSCPTOPQ-UHFFFAOYSA-N
XLogP2.44
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.23
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-ethylphenyl)methylsulfinyl]butan-1-amine
CID 81194675
3-[(3-bromophenyl)methylsulfinyl]butan-1-amine
CID 81195882
3-[[4-(trifluoromethyl)phenyl]methylsulfinyl]butan-1-amine
CID 81194337
3-[(4-bromo-2-fluorophenyl)methylsulfinyl]butan-1-amine
CID 81195009
3-[(3-bromo-4-methoxyphenyl)methylsulfinyl]butan-1-amine
CID 81194050
3-[2-(4-bromophenoxy)ethylsulfinyl]butan-1-amine
CID 81193693
3-[(2-bromo-4-fluorophenyl)methylsulfinyl]butan-1-amine
CID 81195511
3-(quinolin-6-ylmethylsulfinyl)butan-1-amine
CID 81194035
4-(propan-2-ylsulfinylmethyl)aniline
CID 61289451
3-(4-aminobutan-2-ylsulfinylmethyl)benzonitrile
CID 81195170
3-(thiophen-2-ylmethylsulfinyl)butan-1-amine
CID 81195723
4-(3-methylbutan-2-ylsulfinylmethyl)aniline
CID 107753664

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methylsulfinyl]butan-1-amine?
The IUPAC name of 3-[(4-bromophenyl)methylsulfinyl]butan-1-amine (CID 81193519) is 3-[(4-bromophenyl)methylsulfinyl]butan-1-amine.
What is the SMILES notation for 3-[(4-bromophenyl)methylsulfinyl]butan-1-amine?
The canonical SMILES for 3-[(4-bromophenyl)methylsulfinyl]butan-1-amine is CC(CCN)S(=O)Cc1ccc(Br)cc1.
What is the InChIKey of 3-[(4-bromophenyl)methylsulfinyl]butan-1-amine?
The InChIKey is POXDZTUSCPTOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNOS/c1-9(6-7-13)15(14)8-10-2-4-11(12)5-3-10/h2-5,9H,6-8,13H2,1H3.
What are the key properties of 3-[(4-bromophenyl)methylsulfinyl]butan-1-amine?
3-[(4-bromophenyl)methylsulfinyl]butan-1-amine has a molecular weight of 290.23 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methylsulfinyl]butan-1-amine is sourced from PubChem (CID 81193519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).