3,3-dimethyl-N-(2-oxothiolan-3-yl)butanamide

C10H17NO2S — CID 3336602

IUPAC3,3-dimethyl-N-(2-oxothiolan-3-yl)butanamide
SMILESCC(C)(C)CC(=O)NC1CCSC1=O
InChIInChI=1S/C10H17NO2S/c1-10(2,3)6-8(12)11-7-4-5-14-9(7)13/h7H,4-6H2,1-3H3,(H,11,12)
InChIKeyUZEGPDUTVTYRBV-UHFFFAOYSA-N
MW215.32 g/mol
LogP1.57
Rot. Bonds2

About 3,3-dimethyl-N-(2-oxothiolan-3-yl)butanamide

3,3-dimethyl-N-(2-oxothiolan-3-yl)butanamide (PubChem CID 3336602) has the molecular formula C10H17NO2S and a molecular weight of 215.32 g/mol. Its IUPAC name is 3,3-dimethyl-N-(2-oxothiolan-3-yl)butanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-(2-oxothiolan-3-yl)butanamide
PubChem CID3336602
Molecular FormulaC10H17NO2S
Molecular Weight215.32 g/mol
Exact Mass215.10
IUPAC Name3,3-dimethyl-N-(2-oxothiolan-3-yl)butanamide
SMILESCC(C)(C)CC(=O)NC1CCSC1=O
InChIInChI=1S/C10H17NO2S/c1-10(2,3)6-8(12)11-7-4-5-14-9(7)13/h7H,4-6H2,1-3H3,(H,11,12)
InChIKeyUZEGPDUTVTYRBV-UHFFFAOYSA-N
XLogP1.57
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-(2-oxothiolan-3-yl)butanamide?
The IUPAC name of 3,3-dimethyl-N-(2-oxothiolan-3-yl)butanamide (CID 3336602) is 3,3-dimethyl-N-(2-oxothiolan-3-yl)butanamide.
What is the SMILES notation for 3,3-dimethyl-N-(2-oxothiolan-3-yl)butanamide?
The canonical SMILES for 3,3-dimethyl-N-(2-oxothiolan-3-yl)butanamide is CC(C)(C)CC(=O)NC1CCSC1=O.
What is the InChIKey of 3,3-dimethyl-N-(2-oxothiolan-3-yl)butanamide?
The InChIKey is UZEGPDUTVTYRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2S/c1-10(2,3)6-8(12)11-7-4-5-14-9(7)13/h7H,4-6H2,1-3H3,(H,11,12).
What are the key properties of 3,3-dimethyl-N-(2-oxothiolan-3-yl)butanamide?
3,3-dimethyl-N-(2-oxothiolan-3-yl)butanamide has a molecular weight of 215.32 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-(2-oxothiolan-3-yl)butanamide is sourced from PubChem (CID 3336602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).