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

C10H17NO2S — CID 3145068

IUPAC2,2-dimethyl-N-(2-oxothiolan-3-yl)butanamide
SMILESCCC(C)(C)C(=O)NC1CCSC1=O
InChIInChI=1S/C10H17NO2S/c1-4-10(2,3)9(13)11-7-5-6-14-8(7)12/h7H,4-6H2,1-3H3,(H,11,13)
InChIKeyKTINZNOSKJRKNH-UHFFFAOYSA-N
MW215.32 g/mol
LogP1.57
Rot. Bonds3

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

2,2-dimethyl-N-(2-oxothiolan-3-yl)butanamide (PubChem CID 3145068) has the molecular formula C10H17NO2S and a molecular weight of 215.32 g/mol. Its IUPAC name is 2,2-dimethyl-N-(2-oxothiolan-3-yl)butanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-(2-oxothiolan-3-yl)butanamide
PubChem CID3145068
Molecular FormulaC10H17NO2S
Molecular Weight215.32 g/mol
Exact Mass215.10
IUPAC Name2,2-dimethyl-N-(2-oxothiolan-3-yl)butanamide
SMILESCCC(C)(C)C(=O)NC1CCSC1=O
InChIInChI=1S/C10H17NO2S/c1-4-10(2,3)9(13)11-7-5-6-14-8(7)12/h7H,4-6H2,1-3H3,(H,11,13)
InChIKeyKTINZNOSKJRKNH-UHFFFAOYSA-N
XLogP1.57
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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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Related Compounds

Citiolone
CID 14520
2,2-dimethyl-N-(2-oxotetrahydrothien-3-yl)propanamide
CID 5070262
N-[(3S)-2-oxothiolan-3-yl]hexanamide
CID 50991459
N-[(3S)-2-oxothiolan-3-yl]butanamide
CID 40610542
2-ethyl-N-(2-oxothiolan-3-yl)butanamide
CID 2938038
2-methyl-N-(2-oxotetrahydrothiophen-3-yl)pentanamide
CID 2904782
N-[(3S)-2-oxothiolan-3-yl]acetamide
CID 7057882
N-propionyl-3-aminodihydro-2(3h)-thiophenone
CID 23522246
3,3-dimethyl-N-(thiolan-2-ylmethyl)butanamide
CID 71854930
N-[(3S)-2-oxothiolan-3-yl]pentanamide
CID 102460977
Thiolactone B4
CID 139589026
N-[(3R,4S)-4-methyl-2-oxothiolan-3-yl]acetamide
CID 170988612

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-(2-oxothiolan-3-yl)butanamide?
The IUPAC name of 2,2-dimethyl-N-(2-oxothiolan-3-yl)butanamide (CID 3145068) is 2,2-dimethyl-N-(2-oxothiolan-3-yl)butanamide.
What is the SMILES notation for 2,2-dimethyl-N-(2-oxothiolan-3-yl)butanamide?
The canonical SMILES for 2,2-dimethyl-N-(2-oxothiolan-3-yl)butanamide is CCC(C)(C)C(=O)NC1CCSC1=O.
What is the InChIKey of 2,2-dimethyl-N-(2-oxothiolan-3-yl)butanamide?
The InChIKey is KTINZNOSKJRKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2S/c1-4-10(2,3)9(13)11-7-5-6-14-8(7)12/h7H,4-6H2,1-3H3,(H,11,13).
What are the key properties of 2,2-dimethyl-N-(2-oxothiolan-3-yl)butanamide?
2,2-dimethyl-N-(2-oxothiolan-3-yl)butanamide has a molecular weight of 215.32 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-(2-oxothiolan-3-yl)butanamide is sourced from PubChem (CID 3145068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).