2,2,3-trimethyl-1-(sulfinatoamino)butane

C7H16NO2S- — CID 89331786

IUPAC2,2,3-trimethyl-1-(sulfinatoamino)butane
SMILESCC(C)C(C)(C)CNS(=O)[O-]
InChIInChI=1S/C7H17NO2S/c1-6(2)7(3,4)5-8-11(9)10/h6,8H,5H2,1-4H3,(H,9,10)/p-1
InChIKeyJWPKQYFKLNZXPN-UHFFFAOYSA-M
MW178.28 g/mol
LogP1.05
Rot. Bonds4

About 2,2,3-trimethyl-1-(sulfinatoamino)butane

2,2,3-trimethyl-1-(sulfinatoamino)butane (PubChem CID 89331786) has the molecular formula C7H16NO2S- and a molecular weight of 178.28 g/mol. Its IUPAC name is 2,2,3-trimethyl-1-(sulfinatoamino)butane.

Molecular Properties

Compound Name2,2,3-trimethyl-1-(sulfinatoamino)butane
PubChem CID89331786
Molecular FormulaC7H16NO2S-
Molecular Weight178.28 g/mol
Exact Mass178.09
IUPAC Name2,2,3-trimethyl-1-(sulfinatoamino)butane
SMILESCC(C)C(C)(C)CNS(=O)[O-]
InChIInChI=1S/C7H17NO2S/c1-6(2)7(3,4)5-8-11(9)10/h6,8H,5H2,1-4H3,(H,9,10)/p-1
InChIKeyJWPKQYFKLNZXPN-UHFFFAOYSA-M
XLogP1.05
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2,2,3-trimethyl-1-(sulfinatoamino)butane?
The IUPAC name of 2,2,3-trimethyl-1-(sulfinatoamino)butane (CID 89331786) is 2,2,3-trimethyl-1-(sulfinatoamino)butane.
What is the SMILES notation for 2,2,3-trimethyl-1-(sulfinatoamino)butane?
The canonical SMILES for 2,2,3-trimethyl-1-(sulfinatoamino)butane is CC(C)C(C)(C)CNS(=O)[O-].
What is the InChIKey of 2,2,3-trimethyl-1-(sulfinatoamino)butane?
The InChIKey is JWPKQYFKLNZXPN-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H17NO2S/c1-6(2)7(3,4)5-8-11(9)10/h6,8H,5H2,1-4H3,(H,9,10)/p-1.
What are the key properties of 2,2,3-trimethyl-1-(sulfinatoamino)butane?
2,2,3-trimethyl-1-(sulfinatoamino)butane has a molecular weight of 178.28 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethyl-1-(sulfinatoamino)butane is sourced from PubChem (CID 89331786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).