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

C11H16BrNOS — CID 81195882

IUPAC3-[(3-bromophenyl)methylsulfinyl]butan-1-amine
SMILESCC(CCN)S(=O)Cc1cccc(Br)c1
InChIInChI=1S/C11H16BrNOS/c1-9(5-6-13)15(14)8-10-3-2-4-11(12)7-10/h2-4,7,9H,5-6,8,13H2,1H3
InChIKeyHQIZJLYXHXLNIM-UHFFFAOYSA-N
MW290.23 g/mol
LogP2.44
Rot. Bonds5

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

3-[(3-bromophenyl)methylsulfinyl]butan-1-amine (PubChem CID 81195882) has the molecular formula C11H16BrNOS and a molecular weight of 290.23 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methylsulfinyl]butan-1-amine.

Molecular Properties

Compound Name3-[(3-bromophenyl)methylsulfinyl]butan-1-amine
PubChem CID81195882
Molecular FormulaC11H16BrNOS
Molecular Weight290.23 g/mol
Exact Mass289.01
IUPAC Name3-[(3-bromophenyl)methylsulfinyl]butan-1-amine
SMILESCC(CCN)S(=O)Cc1cccc(Br)c1
InChIInChI=1S/C11H16BrNOS/c1-9(5-6-13)15(14)8-10-3-2-4-11(12)7-10/h2-4,7,9H,5-6,8,13H2,1H3
InChIKeyHQIZJLYXHXLNIM-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-bromophenyl)methylsulfinyl]butan-1-amine
CID 81193519
3-(4-aminobutan-2-ylsulfinylmethyl)benzonitrile
CID 81195170
3-[(3-bromo-4-methoxyphenyl)methylsulfinyl]butan-1-amine
CID 81194050
3-[(4-ethylphenyl)methylsulfinyl]butan-1-amine
CID 81194675
(2S)-4-(3-bromophenyl)butan-2-amine
CID 93264333
3-(quinolin-6-ylmethylsulfinyl)butan-1-amine
CID 81194035
N-[2-(3-bromophenyl)ethyl]-N,2-dimethylbutane-1,4-diamine
CID 115202853
3-[[4-(trifluoromethyl)phenyl]methylsulfinyl]butan-1-amine
CID 81194337
3-[(3-methylphenyl)methylsulfinyl]pentan-1-amine
CID 81333511
3-[(2-bromo-4-fluorophenyl)methylsulfinyl]butan-1-amine
CID 81195511
(R)-2-(3-bromophenyl)ethanesulfinamide
CID 115046249
1-bromo-3-(3-fluorobutyl)benzene
CID 84694256

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methylsulfinyl]butan-1-amine?
The IUPAC name of 3-[(3-bromophenyl)methylsulfinyl]butan-1-amine (CID 81195882) is 3-[(3-bromophenyl)methylsulfinyl]butan-1-amine.
What is the SMILES notation for 3-[(3-bromophenyl)methylsulfinyl]butan-1-amine?
The canonical SMILES for 3-[(3-bromophenyl)methylsulfinyl]butan-1-amine is CC(CCN)S(=O)Cc1cccc(Br)c1.
What is the InChIKey of 3-[(3-bromophenyl)methylsulfinyl]butan-1-amine?
The InChIKey is HQIZJLYXHXLNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNOS/c1-9(5-6-13)15(14)8-10-3-2-4-11(12)7-10/h2-4,7,9H,5-6,8,13H2,1H3.
What are the key properties of 3-[(3-bromophenyl)methylsulfinyl]butan-1-amine?
3-[(3-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-[(3-bromophenyl)methylsulfinyl]butan-1-amine is sourced from PubChem (CID 81195882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).