(2S)-2-methyl-N-(2-methylsulfonylethyl)-3-sulfanylpropanamide

C7H15NO3S2 — CID 72947097

IUPAC(2S)-2-methyl-N-(2-methylsulfonylethyl)-3-sulfanylpropanamide
SMILESC[C@H](CS)C(=O)NCCS(C)(=O)=O
InChIInChI=1S/C7H15NO3S2/c1-6(5-12)7(9)8-3-4-13(2,10)11/h6,12H,3-5H2,1-2H3,(H,8,9)/t6-/m1/s1
InChIKeyUIBOSSDJRHIWNR-ZCFIWIBFSA-N
MW225.33 g/mol
LogP-0.29
Rot. Bonds5

About (2S)-2-methyl-N-(2-methylsulfonylethyl)-3-sulfanylpropanamide

(2S)-2-methyl-N-(2-methylsulfonylethyl)-3-sulfanylpropanamide (PubChem CID 72947097) has the molecular formula C7H15NO3S2 and a molecular weight of 225.33 g/mol. Its IUPAC name is (2S)-2-methyl-N-(2-methylsulfonylethyl)-3-sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-2-methyl-N-(2-methylsulfonylethyl)-3-sulfanylpropanamide
PubChem CID72947097
Molecular FormulaC7H15NO3S2
Molecular Weight225.33 g/mol
Exact Mass225.05
IUPAC Name(2S)-2-methyl-N-(2-methylsulfonylethyl)-3-sulfanylpropanamide
SMILESC[C@H](CS)C(=O)NCCS(C)(=O)=O
InChIInChI=1S/C7H15NO3S2/c1-6(5-12)7(9)8-3-4-13(2,10)11/h6,12H,3-5H2,1-2H3,(H,8,9)/t6-/m1/s1
InChIKeyUIBOSSDJRHIWNR-ZCFIWIBFSA-N
XLogP-0.29
TPSA63.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-N-(2-methylsulfonylethyl)-3-sulfanylpropanamide?
The IUPAC name of (2S)-2-methyl-N-(2-methylsulfonylethyl)-3-sulfanylpropanamide (CID 72947097) is (2S)-2-methyl-N-(2-methylsulfonylethyl)-3-sulfanylpropanamide.
What is the SMILES notation for (2S)-2-methyl-N-(2-methylsulfonylethyl)-3-sulfanylpropanamide?
The canonical SMILES for (2S)-2-methyl-N-(2-methylsulfonylethyl)-3-sulfanylpropanamide is C[C@H](CS)C(=O)NCCS(C)(=O)=O.
What is the InChIKey of (2S)-2-methyl-N-(2-methylsulfonylethyl)-3-sulfanylpropanamide?
The InChIKey is UIBOSSDJRHIWNR-ZCFIWIBFSA-N. The full InChI is InChI=1S/C7H15NO3S2/c1-6(5-12)7(9)8-3-4-13(2,10)11/h6,12H,3-5H2,1-2H3,(H,8,9)/t6-/m1/s1.
What are the key properties of (2S)-2-methyl-N-(2-methylsulfonylethyl)-3-sulfanylpropanamide?
(2S)-2-methyl-N-(2-methylsulfonylethyl)-3-sulfanylpropanamide has a molecular weight of 225.33 g/mol, XLogP of -0.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-N-(2-methylsulfonylethyl)-3-sulfanylpropanamide is sourced from PubChem (CID 72947097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).