2,2-dimethylpropanoyl(sulfanyl)azanium

C5H12NOS+ — CID 173416301

IUPAC2,2-dimethylpropanoyl(sulfanyl)azanium
SMILESCC(C)(C)C(=O)[NH2+]S
InChIInChI=1S/C5H11NOS/c1-5(2,3)4(7)6-8/h8H,1-3H3,(H,6,7)/p+1
InChIKeyRZQOAUROAHKPRB-UHFFFAOYSA-O
MW134.22 g/mol
LogP-0.03
Rot. Bonds

About 2,2-dimethylpropanoyl(sulfanyl)azanium

2,2-dimethylpropanoyl(sulfanyl)azanium (PubChem CID 173416301) has the molecular formula C5H12NOS+ and a molecular weight of 134.22 g/mol. Its IUPAC name is 2,2-dimethylpropanoyl(sulfanyl)azanium.

Molecular Properties

Compound Name2,2-dimethylpropanoyl(sulfanyl)azanium
PubChem CID173416301
Molecular FormulaC5H12NOS+
Molecular Weight134.22 g/mol
Exact Mass134.06
IUPAC Name2,2-dimethylpropanoyl(sulfanyl)azanium
SMILESCC(C)(C)C(=O)[NH2+]S
InChIInChI=1S/C5H11NOS/c1-5(2,3)4(7)6-8/h8H,1-3H3,(H,6,7)/p+1
InChIKeyRZQOAUROAHKPRB-UHFFFAOYSA-O
XLogP-0.03
TPSA33.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.22
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyl(sulfanyl)azanium?
The IUPAC name of 2,2-dimethylpropanoyl(sulfanyl)azanium (CID 173416301) is 2,2-dimethylpropanoyl(sulfanyl)azanium.
What is the SMILES notation for 2,2-dimethylpropanoyl(sulfanyl)azanium?
The canonical SMILES for 2,2-dimethylpropanoyl(sulfanyl)azanium is CC(C)(C)C(=O)[NH2+]S.
What is the InChIKey of 2,2-dimethylpropanoyl(sulfanyl)azanium?
The InChIKey is RZQOAUROAHKPRB-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H11NOS/c1-5(2,3)4(7)6-8/h8H,1-3H3,(H,6,7)/p+1.
What are the key properties of 2,2-dimethylpropanoyl(sulfanyl)azanium?
2,2-dimethylpropanoyl(sulfanyl)azanium has a molecular weight of 134.22 g/mol, XLogP of -0.03, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyl(sulfanyl)azanium is sourced from PubChem (CID 173416301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).