2-bromo-5-[(2-methyloxolan-3-yl)sulfinylmethyl]aniline

C12H16BrNO2S — CID 107753508

IUPAC2-bromo-5-[(2-methyloxolan-3-yl)sulfinylmethyl]aniline
SMILESCC1OCCC1S(=O)Cc1ccc(Br)c(N)c1
InChIInChI=1S/C12H16BrNO2S/c1-8-12(4-5-16-8)17(15)7-9-2-3-10(13)11(14)6-9/h2-3,6,8,12H,4-5,7,14H2,1H3
InChIKeyMUNQJHWZOBOVCU-UHFFFAOYSA-N
MW318.24 g/mol
LogP2.46
Rot. Bonds3

About 2-bromo-5-[(2-methyloxolan-3-yl)sulfinylmethyl]aniline

2-bromo-5-[(2-methyloxolan-3-yl)sulfinylmethyl]aniline (PubChem CID 107753508) has the molecular formula C12H16BrNO2S and a molecular weight of 318.24 g/mol. Its IUPAC name is 2-bromo-5-[(2-methyloxolan-3-yl)sulfinylmethyl]aniline.

Molecular Properties

Compound Name2-bromo-5-[(2-methyloxolan-3-yl)sulfinylmethyl]aniline
PubChem CID107753508
Molecular FormulaC12H16BrNO2S
Molecular Weight318.24 g/mol
Exact Mass317.01
IUPAC Name2-bromo-5-[(2-methyloxolan-3-yl)sulfinylmethyl]aniline
SMILESCC1OCCC1S(=O)Cc1ccc(Br)c(N)c1
InChIInChI=1S/C12H16BrNO2S/c1-8-12(4-5-16-8)17(15)7-9-2-3-10(13)11(14)6-9/h2-3,6,8,12H,4-5,7,14H2,1H3
InChIKeyMUNQJHWZOBOVCU-UHFFFAOYSA-N
XLogP2.46
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-methyloxolan-3-yl)sulfinylmethyl]benzoic acid
CID 107753094
3-fluoro-2-[(2-methyloxolan-3-yl)sulfinylmethyl]aniline
CID 107753520
2-[3-(2-methyloxolan-3-yl)sulfinylpropoxy]aniline
CID 107753497
4-fluoro-2-[(2-methyloxolan-3-yl)sulfinylmethyl]benzonitrile
CID 107909443
3-[3-(2-methyloxolan-3-yl)sulfinylpropoxy]aniline
CID 107753471
3-(2-methyloxolan-3-yl)sulfinylpropan-1-amine
CID 58684813
1-(furan-2-yl)-2-(2-methyloxolan-3-yl)sulfinylethanone
CID 107764333
1-[4-methoxy-3-[(2-methyloxolan-3-yl)sulfinylmethyl]phenyl]ethanone
CID 103846375
2-methoxy-5-(oxan-4-ylsulfinylmethyl)aniline
CID 62989607
2-bromo-5-[(4-methylpiperidin-1-yl)methyl]aniline
CID 115556945
2-bromo-5-[(4-fluorophenyl)sulfinylmethyl]aniline
CID 113335459
2-bromo-5-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)aniline
CID 115558623

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(2-methyloxolan-3-yl)sulfinylmethyl]aniline?
The IUPAC name of 2-bromo-5-[(2-methyloxolan-3-yl)sulfinylmethyl]aniline (CID 107753508) is 2-bromo-5-[(2-methyloxolan-3-yl)sulfinylmethyl]aniline.
What is the SMILES notation for 2-bromo-5-[(2-methyloxolan-3-yl)sulfinylmethyl]aniline?
The canonical SMILES for 2-bromo-5-[(2-methyloxolan-3-yl)sulfinylmethyl]aniline is CC1OCCC1S(=O)Cc1ccc(Br)c(N)c1.
What is the InChIKey of 2-bromo-5-[(2-methyloxolan-3-yl)sulfinylmethyl]aniline?
The InChIKey is MUNQJHWZOBOVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2S/c1-8-12(4-5-16-8)17(15)7-9-2-3-10(13)11(14)6-9/h2-3,6,8,12H,4-5,7,14H2,1H3.
What are the key properties of 2-bromo-5-[(2-methyloxolan-3-yl)sulfinylmethyl]aniline?
2-bromo-5-[(2-methyloxolan-3-yl)sulfinylmethyl]aniline has a molecular weight of 318.24 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(2-methyloxolan-3-yl)sulfinylmethyl]aniline is sourced from PubChem (CID 107753508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).