3-fluoro-2-[(2-methyloxolan-3-yl)sulfinylmethyl]aniline

C12H16FNO2S — CID 107753520

IUPAC3-fluoro-2-[(2-methyloxolan-3-yl)sulfinylmethyl]aniline
SMILESCC1OCCC1S(=O)Cc1c(N)cccc1F
InChIInChI=1S/C12H16FNO2S/c1-8-12(5-6-16-8)17(15)7-9-10(13)3-2-4-11(9)14/h2-4,8,12H,5-7,14H2,1H3
InChIKeySSDVGILWQFMHGD-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.83
Rot. Bonds3

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

3-fluoro-2-[(2-methyloxolan-3-yl)sulfinylmethyl]aniline (PubChem CID 107753520) has the molecular formula C12H16FNO2S and a molecular weight of 257.33 g/mol. Its IUPAC name is 3-fluoro-2-[(2-methyloxolan-3-yl)sulfinylmethyl]aniline.

Molecular Properties

Compound Name3-fluoro-2-[(2-methyloxolan-3-yl)sulfinylmethyl]aniline
PubChem CID107753520
Molecular FormulaC12H16FNO2S
Molecular Weight257.33 g/mol
Exact Mass257.09
IUPAC Name3-fluoro-2-[(2-methyloxolan-3-yl)sulfinylmethyl]aniline
SMILESCC1OCCC1S(=O)Cc1c(N)cccc1F
InChIInChI=1S/C12H16FNO2S/c1-8-12(5-6-16-8)17(15)7-9-10(13)3-2-4-11(9)14/h2-4,8,12H,5-7,14H2,1H3
InChIKeySSDVGILWQFMHGD-UHFFFAOYSA-N
XLogP1.83
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.83
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

2-bromo-5-[(2-methyloxolan-3-yl)sulfinylmethyl]aniline
CID 107753508
2-[3-(2-methyloxolan-3-yl)sulfinylpropoxy]aniline
CID 107753497
3-[(2-methyloxolan-3-yl)sulfinylmethyl]benzoic acid
CID 107753094
3-fluoro-2-[(2-fluorophenyl)sulfinylmethyl]aniline
CID 55201728
3-[(2-methyloxolan-3-yl)sulfinylmethyl]-1-benzofuran-2-carboxylic acid
CID 107753106
3-(2-methyloxolan-3-yl)sulfinylpropan-1-amine
CID 58684813
3-[3-(2-methyloxolan-3-yl)sulfinylpropoxy]aniline
CID 107753471
4-(2-methyloxolan-3-yl)sulfinylbutan-2-amine
CID 107758428
2-[(2,5-dimethylphenyl)sulfinylmethyl]-3-fluoroaniline
CID 55201727
2-[(2-bromophenyl)sulfinylmethyl]-3-fluoroaniline
CID 63330729
N-(furan-2-ylmethyl)-2-[(R)-[(2R,3R)-2-methyloxolan-3-yl]sulfinyl]acetamide
CID 99108035
1-(furan-2-yl)-2-(2-methyloxolan-3-yl)sulfinylethanone
CID 107764333

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[(2-methyloxolan-3-yl)sulfinylmethyl]aniline?
The IUPAC name of 3-fluoro-2-[(2-methyloxolan-3-yl)sulfinylmethyl]aniline (CID 107753520) is 3-fluoro-2-[(2-methyloxolan-3-yl)sulfinylmethyl]aniline.
What is the SMILES notation for 3-fluoro-2-[(2-methyloxolan-3-yl)sulfinylmethyl]aniline?
The canonical SMILES for 3-fluoro-2-[(2-methyloxolan-3-yl)sulfinylmethyl]aniline is CC1OCCC1S(=O)Cc1c(N)cccc1F.
What is the InChIKey of 3-fluoro-2-[(2-methyloxolan-3-yl)sulfinylmethyl]aniline?
The InChIKey is SSDVGILWQFMHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2S/c1-8-12(5-6-16-8)17(15)7-9-10(13)3-2-4-11(9)14/h2-4,8,12H,5-7,14H2,1H3.
What are the key properties of 3-fluoro-2-[(2-methyloxolan-3-yl)sulfinylmethyl]aniline?
3-fluoro-2-[(2-methyloxolan-3-yl)sulfinylmethyl]aniline has a molecular weight of 257.33 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[(2-methyloxolan-3-yl)sulfinylmethyl]aniline is sourced from PubChem (CID 107753520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).