2,3-dimethylaniline;sulfur trioxide

C8H11NO3S — CID 174311736

IUPAC2,3-dimethylaniline;sulfur trioxide
SMILESCc1cccc(N)c1C.O=S(=O)=O
InChIInChI=1S/C8H11N.O3S/c1-6-4-3-5-8(9)7(6)2;1-4(2)3/h3-5H,9H2,1-2H3;
InChIKeyCPQFTMSNYMNJGK-UHFFFAOYSA-N
MW201.25 g/mol
LogP0.88
Rot. Bonds

About 2,3-dimethylaniline;sulfur trioxide

2,3-dimethylaniline;sulfur trioxide (PubChem CID 174311736) has the molecular formula C8H11NO3S and a molecular weight of 201.25 g/mol. Its IUPAC name is 2,3-dimethylaniline;sulfur trioxide.

Molecular Properties

Compound Name2,3-dimethylaniline;sulfur trioxide
PubChem CID174311736
Molecular FormulaC8H11NO3S
Molecular Weight201.25 g/mol
Exact Mass201.05
IUPAC Name2,3-dimethylaniline;sulfur trioxide
SMILESCc1cccc(N)c1C.O=S(=O)=O
InChIInChI=1S/C8H11N.O3S/c1-6-4-3-5-8(9)7(6)2;1-4(2)3/h3-5H,9H2,1-2H3;
InChIKeyCPQFTMSNYMNJGK-UHFFFAOYSA-N
XLogP0.88
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethylaniline;ethane
CID 142025904
2,3-dimethylaniline;sulfur dioxide
CID 154998449
2,3-dimethylaniline;N,N-dimethylmethanamine
CID 69304768
2,3-dimethylaniline;formic acid
CID 66886773
methylsulfinylmethane;1,2,3-trimethylbenzene
CID 174947389
N-benzyl-1-phenylmethanamine;2,3-dimethylaniline
CID 70576853
2-amino-6-methylbenzaldehyde
CID 23046538
3-(3-amino-2-methylphenyl)-2-methylaniline
CID 15336123
3-methylbenzene-1,2-diamine
CID 162019775
3-ethylsulfinyl-2-methylaniline
CID 81191050
2,3-dimethylaniline;2,3,4-trideuterio-5-methyl-6-(trideuteriomethyl)aniline
CID 159444672
(2-amino-6-methylphenyl)methanesulfinate
CID 89243020

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylaniline;sulfur trioxide?
The IUPAC name of 2,3-dimethylaniline;sulfur trioxide (CID 174311736) is 2,3-dimethylaniline;sulfur trioxide.
What is the SMILES notation for 2,3-dimethylaniline;sulfur trioxide?
The canonical SMILES for 2,3-dimethylaniline;sulfur trioxide is Cc1cccc(N)c1C.O=S(=O)=O.
What is the InChIKey of 2,3-dimethylaniline;sulfur trioxide?
The InChIKey is CPQFTMSNYMNJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N.O3S/c1-6-4-3-5-8(9)7(6)2;1-4(2)3/h3-5H,9H2,1-2H3;.
What are the key properties of 2,3-dimethylaniline;sulfur trioxide?
2,3-dimethylaniline;sulfur trioxide has a molecular weight of 201.25 g/mol, XLogP of 0.88, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylaniline;sulfur trioxide is sourced from PubChem (CID 174311736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).