2-(propan-2-ylamino)ethoxymethanesulfinic acid

C6H15NO3S — CID 167221941

IUPAC2-(propan-2-ylamino)ethoxymethanesulfinic acid
SMILESCC(C)NCCOCS(=O)O
InChIInChI=1S/C6H15NO3S/c1-6(2)7-3-4-10-5-11(8)9/h6-7H,3-5H2,1-2H3,(H,8,9)
InChIKeyLCGIERCVWFRBIO-UHFFFAOYSA-N
MW181.26 g/mol
LogP0.18
Rot. Bonds6

About 2-(propan-2-ylamino)ethoxymethanesulfinic acid

2-(propan-2-ylamino)ethoxymethanesulfinic acid (PubChem CID 167221941) has the molecular formula C6H15NO3S and a molecular weight of 181.26 g/mol. Its IUPAC name is 2-(propan-2-ylamino)ethoxymethanesulfinic acid.

Molecular Properties

Compound Name2-(propan-2-ylamino)ethoxymethanesulfinic acid
PubChem CID167221941
Molecular FormulaC6H15NO3S
Molecular Weight181.26 g/mol
Exact Mass181.08
IUPAC Name2-(propan-2-ylamino)ethoxymethanesulfinic acid
SMILESCC(C)NCCOCS(=O)O
InChIInChI=1S/C6H15NO3S/c1-6(2)7-3-4-10-5-11(8)9/h6-7H,3-5H2,1-2H3,(H,8,9)
InChIKeyLCGIERCVWFRBIO-UHFFFAOYSA-N
XLogP0.18
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(propan-2-ylamino)ethoxymethanesulfinic acid?
The IUPAC name of 2-(propan-2-ylamino)ethoxymethanesulfinic acid (CID 167221941) is 2-(propan-2-ylamino)ethoxymethanesulfinic acid.
What is the SMILES notation for 2-(propan-2-ylamino)ethoxymethanesulfinic acid?
The canonical SMILES for 2-(propan-2-ylamino)ethoxymethanesulfinic acid is CC(C)NCCOCS(=O)O.
What is the InChIKey of 2-(propan-2-ylamino)ethoxymethanesulfinic acid?
The InChIKey is LCGIERCVWFRBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO3S/c1-6(2)7-3-4-10-5-11(8)9/h6-7H,3-5H2,1-2H3,(H,8,9).
What are the key properties of 2-(propan-2-ylamino)ethoxymethanesulfinic acid?
2-(propan-2-ylamino)ethoxymethanesulfinic acid has a molecular weight of 181.26 g/mol, XLogP of 0.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propan-2-ylamino)ethoxymethanesulfinic acid is sourced from PubChem (CID 167221941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).