3-aminopropane-1-sulfinic acid;3,3-dimethylbutanamide

C9H22N2O3S — CID 142978223

IUPAC3-aminopropane-1-sulfinic acid;3,3-dimethylbutanamide
SMILESCC(C)(C)CC(N)=O.NCCCS(=O)O
InChIInChI=1S/C6H13NO.C3H9NO2S/c1-6(2,3)4-5(7)8;4-2-1-3-7(5)6/h4H2,1-3H3,(H2,7,8);1-4H2,(H,5,6)
InChIKeyKQYDRDDGPXAOHN-UHFFFAOYSA-N
MW238.35 g/mol
LogP0.46
Rot. Bonds4

About 3-aminopropane-1-sulfinic acid;3,3-dimethylbutanamide

3-aminopropane-1-sulfinic acid;3,3-dimethylbutanamide (PubChem CID 142978223) has the molecular formula C9H22N2O3S and a molecular weight of 238.35 g/mol. Its IUPAC name is 3-aminopropane-1-sulfinic acid;3,3-dimethylbutanamide.

Molecular Properties

Compound Name3-aminopropane-1-sulfinic acid;3,3-dimethylbutanamide
PubChem CID142978223
Molecular FormulaC9H22N2O3S
Molecular Weight238.35 g/mol
Exact Mass238.14
IUPAC Name3-aminopropane-1-sulfinic acid;3,3-dimethylbutanamide
SMILESCC(C)(C)CC(N)=O.NCCCS(=O)O
InChIInChI=1S/C6H13NO.C3H9NO2S/c1-6(2,3)4-5(7)8;4-2-1-3-7(5)6/h4H2,1-3H3,(H2,7,8);1-4H2,(H,5,6)
InChIKeyKQYDRDDGPXAOHN-UHFFFAOYSA-N
XLogP0.46
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethylbutanamide;2-methanidyl-2-methylpropane;yttrium
CID 154649078
3-(3,3-dimethylbutylsulfinyl)propan-1-amine
CID 81187092
3-(2-amino-2-oxoethyl)-3-methylpentanediamide
CID 86237649
4-[(2-methylpropan-2-yl)oxy]-4-oxobutane-1-sulfinic acid
CID 90870999
5-aminopentanamide;ethane
CID 145257040
3,3-dichlorobutanamide
CID 57160976
1-amino-4,4-dimethylpentan-2-one
CID 54132585
3,3,11,11-tetramethyltridecanediamide
CID 91353745
3-aminopropan-1-ol;2,2-dimethylpropanoic acid
CID 88610615
2,5-diamino-2-methylpentanamide
CID 130907221
3-(3,3-dimethylbutoxy)-3-oxopropane-1-sulfinic acid
CID 91015987
N-(3-aminopropyl)-N-butyl-3,3-dimethylbutanamide
CID 58848995

Frequently Asked Questions

What is the IUPAC name of 3-aminopropane-1-sulfinic acid;3,3-dimethylbutanamide?
The IUPAC name of 3-aminopropane-1-sulfinic acid;3,3-dimethylbutanamide (CID 142978223) is 3-aminopropane-1-sulfinic acid;3,3-dimethylbutanamide.
What is the SMILES notation for 3-aminopropane-1-sulfinic acid;3,3-dimethylbutanamide?
The canonical SMILES for 3-aminopropane-1-sulfinic acid;3,3-dimethylbutanamide is CC(C)(C)CC(N)=O.NCCCS(=O)O.
What is the InChIKey of 3-aminopropane-1-sulfinic acid;3,3-dimethylbutanamide?
The InChIKey is KQYDRDDGPXAOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO.C3H9NO2S/c1-6(2,3)4-5(7)8;4-2-1-3-7(5)6/h4H2,1-3H3,(H2,7,8);1-4H2,(H,5,6).
What are the key properties of 3-aminopropane-1-sulfinic acid;3,3-dimethylbutanamide?
3-aminopropane-1-sulfinic acid;3,3-dimethylbutanamide has a molecular weight of 238.35 g/mol, XLogP of 0.46, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropane-1-sulfinic acid;3,3-dimethylbutanamide is sourced from PubChem (CID 142978223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).