3-[2-(4-bromophenoxy)ethylsulfinyl]butan-1-amine

C12H18BrNO2S — CID 81193693

IUPAC3-[2-(4-bromophenoxy)ethylsulfinyl]butan-1-amine
SMILESCC(CCN)S(=O)CCOc1ccc(Br)cc1
InChIInChI=1S/C12H18BrNO2S/c1-10(6-7-14)17(15)9-8-16-12-4-2-11(13)3-5-12/h2-5,10H,6-9,14H2,1H3
InChIKeyVGJHXFJPPDEXEY-UHFFFAOYSA-N
MW320.25 g/mol
LogP2.31
Rot. Bonds7

About 3-[2-(4-bromophenoxy)ethylsulfinyl]butan-1-amine

3-[2-(4-bromophenoxy)ethylsulfinyl]butan-1-amine (PubChem CID 81193693) has the molecular formula C12H18BrNO2S and a molecular weight of 320.25 g/mol. Its IUPAC name is 3-[2-(4-bromophenoxy)ethylsulfinyl]butan-1-amine.

Molecular Properties

Compound Name3-[2-(4-bromophenoxy)ethylsulfinyl]butan-1-amine
PubChem CID81193693
Molecular FormulaC12H18BrNO2S
Molecular Weight320.25 g/mol
Exact Mass319.02
IUPAC Name3-[2-(4-bromophenoxy)ethylsulfinyl]butan-1-amine
SMILESCC(CCN)S(=O)CCOc1ccc(Br)cc1
InChIInChI=1S/C12H18BrNO2S/c1-10(6-7-14)17(15)9-8-16-12-4-2-11(13)3-5-12/h2-5,10H,6-9,14H2,1H3
InChIKeyVGJHXFJPPDEXEY-UHFFFAOYSA-N
XLogP2.31
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-phenoxypropylsulfinyl)butan-1-amine
CID 81195865
[4-(2-butan-2-ylsulfinylethoxy)phenyl]methanamine
CID 81328321
3-[(4-bromophenyl)methylsulfinyl]butan-1-amine
CID 81193519
4-(4-bromophenoxy)butan-2-ol
CID 112686550
2-[2-(4-bromophenoxy)ethylsulfanyl]propan-1-amine
CID 66243938
2-[2-(4-bromophenoxy)ethylsulfonyl]propan-1-amine
CID 81186339
2-[2-(4-propan-2-ylphenoxy)ethylsulfinyl]propanoic acid
CID 123103957
1-bromo-4-[(4S)-4-methylhexoxy]benzene
CID 14692508
4-[2-(4-bromophenoxy)ethylsulfonyl]butan-2-amine
CID 81193839
2-[2-(4-bromophenoxy)ethylsulfinyl]-6-methylaniline
CID 81187182
2-[2-(4-bromophenoxy)ethylsulfinyl]-5-methylaniline
CID 81181151
1-bromo-4-[3-(bromomethyl)-4-methylpentoxy]benzene
CID 66043443

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenoxy)ethylsulfinyl]butan-1-amine?
The IUPAC name of 3-[2-(4-bromophenoxy)ethylsulfinyl]butan-1-amine (CID 81193693) is 3-[2-(4-bromophenoxy)ethylsulfinyl]butan-1-amine.
What is the SMILES notation for 3-[2-(4-bromophenoxy)ethylsulfinyl]butan-1-amine?
The canonical SMILES for 3-[2-(4-bromophenoxy)ethylsulfinyl]butan-1-amine is CC(CCN)S(=O)CCOc1ccc(Br)cc1.
What is the InChIKey of 3-[2-(4-bromophenoxy)ethylsulfinyl]butan-1-amine?
The InChIKey is VGJHXFJPPDEXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2S/c1-10(6-7-14)17(15)9-8-16-12-4-2-11(13)3-5-12/h2-5,10H,6-9,14H2,1H3.
What are the key properties of 3-[2-(4-bromophenoxy)ethylsulfinyl]butan-1-amine?
3-[2-(4-bromophenoxy)ethylsulfinyl]butan-1-amine has a molecular weight of 320.25 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenoxy)ethylsulfinyl]butan-1-amine is sourced from PubChem (CID 81193693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).