3,3-dimethyl-1-[methyl(sulfinato)amino]butane

C7H16NO2S- — CID 57172364

IUPAC3,3-dimethyl-1-[methyl(sulfinato)amino]butane
SMILESCN(CCC(C)(C)C)S(=O)[O-]
InChIInChI=1S/C7H17NO2S/c1-7(2,3)5-6-8(4)11(9)10/h5-6H2,1-4H3,(H,9,10)/p-1
InChIKeyDCTHISZNHKQHHX-UHFFFAOYSA-M
MW178.28 g/mol
LogP1.15
Rot. Bonds3

About 3,3-dimethyl-1-[methyl(sulfinato)amino]butane

3,3-dimethyl-1-[methyl(sulfinato)amino]butane (PubChem CID 57172364) has the molecular formula C7H16NO2S- and a molecular weight of 178.28 g/mol. Its IUPAC name is 3,3-dimethyl-1-[methyl(sulfinato)amino]butane.

Molecular Properties

Compound Name3,3-dimethyl-1-[methyl(sulfinato)amino]butane
PubChem CID57172364
Molecular FormulaC7H16NO2S-
Molecular Weight178.28 g/mol
Exact Mass178.09
IUPAC Name3,3-dimethyl-1-[methyl(sulfinato)amino]butane
SMILESCN(CCC(C)(C)C)S(=O)[O-]
InChIInChI=1S/C7H17NO2S/c1-7(2,3)5-6-8(4)11(9)10/h5-6H2,1-4H3,(H,9,10)/p-1
InChIKeyDCTHISZNHKQHHX-UHFFFAOYSA-M
XLogP1.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 51.15
H-Bond Donors ≤ 50
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 3,3-dimethyl-1-[methyl(sulfinato)amino]butane?
The IUPAC name of 3,3-dimethyl-1-[methyl(sulfinato)amino]butane (CID 57172364) is 3,3-dimethyl-1-[methyl(sulfinato)amino]butane.
What is the SMILES notation for 3,3-dimethyl-1-[methyl(sulfinato)amino]butane?
The canonical SMILES for 3,3-dimethyl-1-[methyl(sulfinato)amino]butane is CN(CCC(C)(C)C)S(=O)[O-].
What is the InChIKey of 3,3-dimethyl-1-[methyl(sulfinato)amino]butane?
The InChIKey is DCTHISZNHKQHHX-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H17NO2S/c1-7(2,3)5-6-8(4)11(9)10/h5-6H2,1-4H3,(H,9,10)/p-1.
What are the key properties of 3,3-dimethyl-1-[methyl(sulfinato)amino]butane?
3,3-dimethyl-1-[methyl(sulfinato)amino]butane has a molecular weight of 178.28 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[methyl(sulfinato)amino]butane is sourced from PubChem (CID 57172364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).