(N-ethylanilino)methanesulfinate

C9H12NO2S- — CID 174457845

IUPAC(N-ethylanilino)methanesulfinate
SMILESCCN(CS(=O)[O-])c1ccccc1
InChIInChI=1S/C9H13NO2S/c1-2-10(8-13(11)12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,11,12)/p-1
InChIKeyVMMPEQRIVWGHKP-UHFFFAOYSA-M
MW198.27 g/mol
LogP1.35
Rot. Bonds4

About (N-ethylanilino)methanesulfinate

(N-ethylanilino)methanesulfinate (PubChem CID 174457845) has the molecular formula C9H12NO2S- and a molecular weight of 198.27 g/mol. Its IUPAC name is (N-ethylanilino)methanesulfinate.

Molecular Properties

Compound Name(N-ethylanilino)methanesulfinate
PubChem CID174457845
Molecular FormulaC9H12NO2S-
Molecular Weight198.27 g/mol
Exact Mass198.06
IUPAC Name(N-ethylanilino)methanesulfinate
SMILESCCN(CS(=O)[O-])c1ccccc1
InChIInChI=1S/C9H13NO2S/c1-2-10(8-13(11)12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,11,12)/p-1
InChIKeyVMMPEQRIVWGHKP-UHFFFAOYSA-M
XLogP1.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (N-ethylanilino)methanesulfinate?
The IUPAC name of (N-ethylanilino)methanesulfinate (CID 174457845) is (N-ethylanilino)methanesulfinate.
What is the SMILES notation for (N-ethylanilino)methanesulfinate?
The canonical SMILES for (N-ethylanilino)methanesulfinate is CCN(CS(=O)[O-])c1ccccc1.
What is the InChIKey of (N-ethylanilino)methanesulfinate?
The InChIKey is VMMPEQRIVWGHKP-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H13NO2S/c1-2-10(8-13(11)12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,11,12)/p-1.
What are the key properties of (N-ethylanilino)methanesulfinate?
(N-ethylanilino)methanesulfinate has a molecular weight of 198.27 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (N-ethylanilino)methanesulfinate is sourced from PubChem (CID 174457845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).