[2-(methylamino)phenyl]methanesulfinate

C8H10NO2S- — CID 130412847

IUPAC[2-(methylamino)phenyl]methanesulfinate
SMILESCNc1ccccc1CS(=O)[O-]
InChIInChI=1S/C8H11NO2S/c1-9-8-5-3-2-4-7(8)6-12(10)11/h2-5,9H,6H2,1H3,(H,10,11)/p-1
InChIKeyYSIWHSWXRGNLRM-UHFFFAOYSA-M
MW184.24 g/mol
LogP1.11
Rot. Bonds3

About [2-(methylamino)phenyl]methanesulfinate

[2-(methylamino)phenyl]methanesulfinate (PubChem CID 130412847) has the molecular formula C8H10NO2S- and a molecular weight of 184.24 g/mol. Its IUPAC name is [2-(methylamino)phenyl]methanesulfinate.

Molecular Properties

Compound Name[2-(methylamino)phenyl]methanesulfinate
PubChem CID130412847
Molecular FormulaC8H10NO2S-
Molecular Weight184.24 g/mol
Exact Mass184.04
IUPAC Name[2-(methylamino)phenyl]methanesulfinate
SMILESCNc1ccccc1CS(=O)[O-]
InChIInChI=1S/C8H11NO2S/c1-9-8-5-3-2-4-7(8)6-12(10)11/h2-5,9H,6H2,1H3,(H,10,11)/p-1
InChIKeyYSIWHSWXRGNLRM-UHFFFAOYSA-M
XLogP1.11
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-ethyl-5-methyl-1H-imidazol-2-yl)sulfinylmethyl]-N-methylaniline
CID 14994565
N-methyl-2-(methylaminomethyl)aniline
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1-(methylamino)-5-[(sulfinatoamino)methyl]naphthalene
CID 67383141
2-(2-chloroethyl)-N-methylaniline
CID 54331178
sodium (2-nitrophenyl)methanesulfinate
CID 165455287
(3-bromo-2-methylphenyl)methanesulfinate
CID 174525982
(2-carbonochloridoylphenyl)methanesulfinate
CID 175248926
2-[(2-bromophenyl)methyl]-N-methylaniline
CID 67799221
(2-acetamidophenyl)methanesulfinic acid
CID 135349764
ethane;5-ethyl-N-methylnaphthalen-1-amine
CID 143402697
2-butyl-N-methylaniline;hydrochloride
CID 67695617
2-(diethylaminomethyl)-N-methylaniline
CID 23009383

Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)phenyl]methanesulfinate?
The IUPAC name of [2-(methylamino)phenyl]methanesulfinate (CID 130412847) is [2-(methylamino)phenyl]methanesulfinate.
What is the SMILES notation for [2-(methylamino)phenyl]methanesulfinate?
The canonical SMILES for [2-(methylamino)phenyl]methanesulfinate is CNc1ccccc1CS(=O)[O-].
What is the InChIKey of [2-(methylamino)phenyl]methanesulfinate?
The InChIKey is YSIWHSWXRGNLRM-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H11NO2S/c1-9-8-5-3-2-4-7(8)6-12(10)11/h2-5,9H,6H2,1H3,(H,10,11)/p-1.
What are the key properties of [2-(methylamino)phenyl]methanesulfinate?
[2-(methylamino)phenyl]methanesulfinate has a molecular weight of 184.24 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)phenyl]methanesulfinate is sourced from PubChem (CID 130412847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).