[4-methoxy-3-(2-methylsulfonylethylsulfinylmethyl)phenyl]methanamine

C12H19NO4S2 — CID 64676478

IUPAC[4-methoxy-3-(2-methylsulfonylethylsulfinylmethyl)phenyl]methanamine
SMILESCOc1ccc(CN)cc1CS(=O)CCS(C)(=O)=O
InChIInChI=1S/C12H19NO4S2/c1-17-12-4-3-10(8-13)7-11(12)9-18(14)5-6-19(2,15)16/h3-4,7H,5-6,8-9,13H2,1-2H3
InChIKeyYAFYFDOQORZSMC-UHFFFAOYSA-N
MW305.42 g/mol
LogP0.45
Rot. Bonds7

About [4-methoxy-3-(2-methylsulfonylethylsulfinylmethyl)phenyl]methanamine

[4-methoxy-3-(2-methylsulfonylethylsulfinylmethyl)phenyl]methanamine (PubChem CID 64676478) has the molecular formula C12H19NO4S2 and a molecular weight of 305.42 g/mol. Its IUPAC name is [4-methoxy-3-(2-methylsulfonylethylsulfinylmethyl)phenyl]methanamine.

Molecular Properties

Compound Name[4-methoxy-3-(2-methylsulfonylethylsulfinylmethyl)phenyl]methanamine
PubChem CID64676478
Molecular FormulaC12H19NO4S2
Molecular Weight305.42 g/mol
Exact Mass305.08
IUPAC Name[4-methoxy-3-(2-methylsulfonylethylsulfinylmethyl)phenyl]methanamine
SMILESCOc1ccc(CN)cc1CS(=O)CCS(C)(=O)=O
InChIInChI=1S/C12H19NO4S2/c1-17-12-4-3-10(8-13)7-11(12)9-18(14)5-6-19(2,15)16/h3-4,7H,5-6,8-9,13H2,1-2H3
InChIKeyYAFYFDOQORZSMC-UHFFFAOYSA-N
XLogP0.45
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(tert-butylsulfinylmethyl)-4-methoxyphenyl]methanamine
CID 64653988
[4-methoxy-3-(propylsulfonylmethyl)phenyl]methanamine
CID 64646888
[3-(tert-butylsulfonylmethyl)-4-methoxyphenyl]methanamine
CID 64645567
[2-methoxy-5-(methylsulfinylmethyl)phenyl]methanamine
CID 81332900
[2-methoxy-4-(methylsulfonylmethyl)phenyl]methanamine
CID 106794463
[3-[(2,4-dimethylphenyl)sulfinylmethyl]-4-methoxyphenyl]methanamine
CID 64659288
[5-(benzylsulfinylmethyl)-2-methoxyphenyl]methanamine
CID 81329220
[3-[(2,5-difluorophenyl)sulfinylmethyl]-4-methoxyphenyl]methanamine
CID 64653492
[3-(benzylsulfonylmethyl)-4-methoxyphenyl]methanamine
CID 64646753
[4-(2-methylsulfonylethylsulfinylmethyl)-2-pyridinyl]methanamine
CID 81328495
4-fluoro-1-methoxy-2-[[(R)-[(2S)-2-methyl-3-methylsulfonylpropyl]sulfinyl]methyl]benzene
CID 97223518
3-[(4-chlorophenyl)methylsulfinylmethyl]-4-methoxyaniline
CID 114790907

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-3-(2-methylsulfonylethylsulfinylmethyl)phenyl]methanamine?
The IUPAC name of [4-methoxy-3-(2-methylsulfonylethylsulfinylmethyl)phenyl]methanamine (CID 64676478) is [4-methoxy-3-(2-methylsulfonylethylsulfinylmethyl)phenyl]methanamine.
What is the SMILES notation for [4-methoxy-3-(2-methylsulfonylethylsulfinylmethyl)phenyl]methanamine?
The canonical SMILES for [4-methoxy-3-(2-methylsulfonylethylsulfinylmethyl)phenyl]methanamine is COc1ccc(CN)cc1CS(=O)CCS(C)(=O)=O.
What is the InChIKey of [4-methoxy-3-(2-methylsulfonylethylsulfinylmethyl)phenyl]methanamine?
The InChIKey is YAFYFDOQORZSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S2/c1-17-12-4-3-10(8-13)7-11(12)9-18(14)5-6-19(2,15)16/h3-4,7H,5-6,8-9,13H2,1-2H3.
What are the key properties of [4-methoxy-3-(2-methylsulfonylethylsulfinylmethyl)phenyl]methanamine?
[4-methoxy-3-(2-methylsulfonylethylsulfinylmethyl)phenyl]methanamine has a molecular weight of 305.42 g/mol, XLogP of 0.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-3-(2-methylsulfonylethylsulfinylmethyl)phenyl]methanamine is sourced from PubChem (CID 64676478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).