N-[(3R,4S)-4-methyl-2-oxothiolan-3-yl]acetamide

C7H11NO2S — CID 170988612

IUPACN-[(3R,4S)-4-methyl-2-oxothiolan-3-yl]acetamide
SMILESCC(=O)N[C@H]1C(=O)SC[C@H]1C
InChIInChI=1S/C7H11NO2S/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)/t4-,6-/m1/s1
InChIKeySKQXLARKFPMHNH-INEUFUBQSA-N
MW173.24 g/mol
LogP0.40
Rot. Bonds1

About N-[(3R,4S)-4-methyl-2-oxothiolan-3-yl]acetamide

N-[(3R,4S)-4-methyl-2-oxothiolan-3-yl]acetamide (PubChem CID 170988612) has the molecular formula C7H11NO2S and a molecular weight of 173.24 g/mol. Its IUPAC name is N-[(3R,4S)-4-methyl-2-oxothiolan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-methyl-2-oxothiolan-3-yl]acetamide
PubChem CID170988612
Molecular FormulaC7H11NO2S
Molecular Weight173.24 g/mol
Exact Mass173.05
IUPAC NameN-[(3R,4S)-4-methyl-2-oxothiolan-3-yl]acetamide
SMILESCC(=O)N[C@H]1C(=O)SC[C@H]1C
InChIInChI=1S/C7H11NO2S/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)/t4-,6-/m1/s1
InChIKeySKQXLARKFPMHNH-INEUFUBQSA-N
XLogP0.40
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 50.40
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 N-[(3R,4S)-4-methyl-2-oxothiolan-3-yl]acetamide?
The IUPAC name of N-[(3R,4S)-4-methyl-2-oxothiolan-3-yl]acetamide (CID 170988612) is N-[(3R,4S)-4-methyl-2-oxothiolan-3-yl]acetamide.
What is the SMILES notation for N-[(3R,4S)-4-methyl-2-oxothiolan-3-yl]acetamide?
The canonical SMILES for N-[(3R,4S)-4-methyl-2-oxothiolan-3-yl]acetamide is CC(=O)N[C@H]1C(=O)SC[C@H]1C.
What is the InChIKey of N-[(3R,4S)-4-methyl-2-oxothiolan-3-yl]acetamide?
The InChIKey is SKQXLARKFPMHNH-INEUFUBQSA-N. The full InChI is InChI=1S/C7H11NO2S/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)/t4-,6-/m1/s1.
What are the key properties of N-[(3R,4S)-4-methyl-2-oxothiolan-3-yl]acetamide?
N-[(3R,4S)-4-methyl-2-oxothiolan-3-yl]acetamide has a molecular weight of 173.24 g/mol, XLogP of 0.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-methyl-2-oxothiolan-3-yl]acetamide is sourced from PubChem (CID 170988612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).