3-[1-[(propan-2-ylamino)methoxy]ethylsulfanyl]propane-1-sulfonate

C9H20NO4S2- — CID 59222635

IUPAC3-[1-[(propan-2-ylamino)methoxy]ethylsulfanyl]propane-1-sulfonate
SMILESCC(C)NCOC(C)SCCCS(=O)(=O)[O-]
InChIInChI=1S/C9H21NO4S2/c1-8(2)10-7-14-9(3)15-5-4-6-16(11,12)13/h8-10H,4-7H2,1-3H3,(H,11,12,13)/p-1
InChIKeyUYHWEUZPKTWVTQ-UHFFFAOYSA-M
MW270.40 g/mol
LogP0.97
Rot. Bonds9

About 3-[1-[(propan-2-ylamino)methoxy]ethylsulfanyl]propane-1-sulfonate

3-[1-[(propan-2-ylamino)methoxy]ethylsulfanyl]propane-1-sulfonate (PubChem CID 59222635) has the molecular formula C9H20NO4S2- and a molecular weight of 270.40 g/mol. Its IUPAC name is 3-[1-[(propan-2-ylamino)methoxy]ethylsulfanyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[1-[(propan-2-ylamino)methoxy]ethylsulfanyl]propane-1-sulfonate
PubChem CID59222635
Molecular FormulaC9H20NO4S2-
Molecular Weight270.40 g/mol
Exact Mass270.08
IUPAC Name3-[1-[(propan-2-ylamino)methoxy]ethylsulfanyl]propane-1-sulfonate
SMILESCC(C)NCOC(C)SCCCS(=O)(=O)[O-]
InChIInChI=1S/C9H21NO4S2/c1-8(2)10-7-14-9(3)15-5-4-6-16(11,12)13/h8-10H,4-7H2,1-3H3,(H,11,12,13)/p-1
InChIKeyUYHWEUZPKTWVTQ-UHFFFAOYSA-M
XLogP0.97
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(propan-2-ylamino)methoxy]ethylsulfanyl]propane-1-sulfonate?
The IUPAC name of 3-[1-[(propan-2-ylamino)methoxy]ethylsulfanyl]propane-1-sulfonate (CID 59222635) is 3-[1-[(propan-2-ylamino)methoxy]ethylsulfanyl]propane-1-sulfonate.
What is the SMILES notation for 3-[1-[(propan-2-ylamino)methoxy]ethylsulfanyl]propane-1-sulfonate?
The canonical SMILES for 3-[1-[(propan-2-ylamino)methoxy]ethylsulfanyl]propane-1-sulfonate is CC(C)NCOC(C)SCCCS(=O)(=O)[O-].
What is the InChIKey of 3-[1-[(propan-2-ylamino)methoxy]ethylsulfanyl]propane-1-sulfonate?
The InChIKey is UYHWEUZPKTWVTQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H21NO4S2/c1-8(2)10-7-14-9(3)15-5-4-6-16(11,12)13/h8-10H,4-7H2,1-3H3,(H,11,12,13)/p-1.
What are the key properties of 3-[1-[(propan-2-ylamino)methoxy]ethylsulfanyl]propane-1-sulfonate?
3-[1-[(propan-2-ylamino)methoxy]ethylsulfanyl]propane-1-sulfonate has a molecular weight of 270.40 g/mol, XLogP of 0.97, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(propan-2-ylamino)methoxy]ethylsulfanyl]propane-1-sulfonate is sourced from PubChem (CID 59222635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).