3-[(2S)-3-hydroxyoxiran-2-yl]-N-methyl-2-methylsulfanylpropanamide

C7H13NO3S — CID 163457900

IUPAC3-[(2S)-3-hydroxyoxiran-2-yl]-N-methyl-2-methylsulfanylpropanamide
SMILESCNC(=O)C(C[C@@H]1OC1O)SC
InChIInChI=1S/C7H13NO3S/c1-8-6(9)5(12-2)3-4-7(10)11-4/h4-5,7,10H,3H2,1-2H3,(H,8,9)/t4-,5?,7?/m0/s1
InChIKeyBMAPNAKXNBSMND-JZMYEYFNSA-N
MW191.25 g/mol
LogP-0.43
Rot. Bonds4

About 3-[(2S)-3-hydroxyoxiran-2-yl]-N-methyl-2-methylsulfanylpropanamide

3-[(2S)-3-hydroxyoxiran-2-yl]-N-methyl-2-methylsulfanylpropanamide (PubChem CID 163457900) has the molecular formula C7H13NO3S and a molecular weight of 191.25 g/mol. Its IUPAC name is 3-[(2S)-3-hydroxyoxiran-2-yl]-N-methyl-2-methylsulfanylpropanamide.

Molecular Properties

Compound Name3-[(2S)-3-hydroxyoxiran-2-yl]-N-methyl-2-methylsulfanylpropanamide
PubChem CID163457900
Molecular FormulaC7H13NO3S
Molecular Weight191.25 g/mol
Exact Mass191.06
IUPAC Name3-[(2S)-3-hydroxyoxiran-2-yl]-N-methyl-2-methylsulfanylpropanamide
SMILESCNC(=O)C(C[C@@H]1OC1O)SC
InChIInChI=1S/C7H13NO3S/c1-8-6(9)5(12-2)3-4-7(10)11-4/h4-5,7,10H,3H2,1-2H3,(H,8,9)/t4-,5?,7?/m0/s1
InChIKeyBMAPNAKXNBSMND-JZMYEYFNSA-N
XLogP-0.43
TPSA61.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-3-hydroxyoxiran-2-yl]-N-methyl-2-methylsulfanylpropanamide?
The IUPAC name of 3-[(2S)-3-hydroxyoxiran-2-yl]-N-methyl-2-methylsulfanylpropanamide (CID 163457900) is 3-[(2S)-3-hydroxyoxiran-2-yl]-N-methyl-2-methylsulfanylpropanamide.
What is the SMILES notation for 3-[(2S)-3-hydroxyoxiran-2-yl]-N-methyl-2-methylsulfanylpropanamide?
The canonical SMILES for 3-[(2S)-3-hydroxyoxiran-2-yl]-N-methyl-2-methylsulfanylpropanamide is CNC(=O)C(C[C@@H]1OC1O)SC.
What is the InChIKey of 3-[(2S)-3-hydroxyoxiran-2-yl]-N-methyl-2-methylsulfanylpropanamide?
The InChIKey is BMAPNAKXNBSMND-JZMYEYFNSA-N. The full InChI is InChI=1S/C7H13NO3S/c1-8-6(9)5(12-2)3-4-7(10)11-4/h4-5,7,10H,3H2,1-2H3,(H,8,9)/t4-,5?,7?/m0/s1.
What are the key properties of 3-[(2S)-3-hydroxyoxiran-2-yl]-N-methyl-2-methylsulfanylpropanamide?
3-[(2S)-3-hydroxyoxiran-2-yl]-N-methyl-2-methylsulfanylpropanamide has a molecular weight of 191.25 g/mol, XLogP of -0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-3-hydroxyoxiran-2-yl]-N-methyl-2-methylsulfanylpropanamide is sourced from PubChem (CID 163457900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).