O-(tert-butylamino) 2,2-dimethylpropanethioate

C9H19NOS — CID 11275507

IUPACO-(tert-butylamino) 2,2-dimethylpropanethioate
SMILESCC(C)(C)NOC(=S)C(C)(C)C
InChIInChI=1S/C9H19NOS/c1-8(2,3)7(12)11-10-9(4,5)6/h10H,1-6H3
InChIKeyGCKAMVXVAVXDJB-UHFFFAOYSA-N
MW189.32 g/mol
LogP2.68
Rot. Bonds1

About O-(tert-butylamino) 2,2-dimethylpropanethioate

O-(tert-butylamino) 2,2-dimethylpropanethioate (PubChem CID 11275507) has the molecular formula C9H19NOS and a molecular weight of 189.32 g/mol. Its IUPAC name is O-(tert-butylamino) 2,2-dimethylpropanethioate.

Molecular Properties

Compound NameO-(tert-butylamino) 2,2-dimethylpropanethioate
PubChem CID11275507
Molecular FormulaC9H19NOS
Molecular Weight189.32 g/mol
Exact Mass189.12
IUPAC NameO-(tert-butylamino) 2,2-dimethylpropanethioate
SMILESCC(C)(C)NOC(=S)C(C)(C)C
InChIInChI=1S/C9H19NOS/c1-8(2,3)7(12)11-10-9(4,5)6/h10H,1-6H3
InChIKeyGCKAMVXVAVXDJB-UHFFFAOYSA-N
XLogP2.68
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.32
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-(tert-butylamino) 2,2-dimethylpropanethioate?
The IUPAC name of O-(tert-butylamino) 2,2-dimethylpropanethioate (CID 11275507) is O-(tert-butylamino) 2,2-dimethylpropanethioate.
What is the SMILES notation for O-(tert-butylamino) 2,2-dimethylpropanethioate?
The canonical SMILES for O-(tert-butylamino) 2,2-dimethylpropanethioate is CC(C)(C)NOC(=S)C(C)(C)C.
What is the InChIKey of O-(tert-butylamino) 2,2-dimethylpropanethioate?
The InChIKey is GCKAMVXVAVXDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NOS/c1-8(2,3)7(12)11-10-9(4,5)6/h10H,1-6H3.
What are the key properties of O-(tert-butylamino) 2,2-dimethylpropanethioate?
O-(tert-butylamino) 2,2-dimethylpropanethioate has a molecular weight of 189.32 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-(tert-butylamino) 2,2-dimethylpropanethioate is sourced from PubChem (CID 11275507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).