(2S)-2-methyl-N-[2-methyl-2-(1-oxo-1,4-thiazinan-4-yl)propyl]-3-methylsulfanylpropanamide

C13H26N2O2S2 — CID 96547637

IUPAC(2S)-2-methyl-N-[2-methyl-2-(1-oxo-1,4-thiazinan-4-yl)propyl]-3-methylsulfanylpropanamide
SMILESCSC[C@@H](C)C(=O)NCC(C)(C)N1CCS(=O)CC1
InChIInChI=1S/C13H26N2O2S2/c1-11(9-18-4)12(16)14-10-13(2,3)15-5-7-19(17)8-6-15/h11H,5-10H2,1-4H3,(H,14,16)/t11-/m1/s1
InChIKeyWBXAEXVNXDHOQU-LLVKDONJSA-N
MW306.50 g/mol
LogP0.94
Rot. Bonds6

About (2S)-2-methyl-N-[2-methyl-2-(1-oxo-1,4-thiazinan-4-yl)propyl]-3-methylsulfanylpropanamide

(2S)-2-methyl-N-[2-methyl-2-(1-oxo-1,4-thiazinan-4-yl)propyl]-3-methylsulfanylpropanamide (PubChem CID 96547637) has the molecular formula C13H26N2O2S2 and a molecular weight of 306.50 g/mol. Its IUPAC name is (2S)-2-methyl-N-[2-methyl-2-(1-oxo-1,4-thiazinan-4-yl)propyl]-3-methylsulfanylpropanamide.

Molecular Properties

Compound Name(2S)-2-methyl-N-[2-methyl-2-(1-oxo-1,4-thiazinan-4-yl)propyl]-3-methylsulfanylpropanamide
PubChem CID96547637
Molecular FormulaC13H26N2O2S2
Molecular Weight306.50 g/mol
Exact Mass306.14
IUPAC Name(2S)-2-methyl-N-[2-methyl-2-(1-oxo-1,4-thiazinan-4-yl)propyl]-3-methylsulfanylpropanamide
SMILESCSC[C@@H](C)C(=O)NCC(C)(C)N1CCS(=O)CC1
InChIInChI=1S/C13H26N2O2S2/c1-11(9-18-4)12(16)14-10-13(2,3)15-5-7-19(17)8-6-15/h11H,5-10H2,1-4H3,(H,14,16)/t11-/m1/s1
InChIKeyWBXAEXVNXDHOQU-LLVKDONJSA-N
XLogP0.94
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.50
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-N-[2-methyl-2-(1-oxo-1,4-thiazinan-4-yl)propyl]-3-methylsulfanylpropanamide?
The IUPAC name of (2S)-2-methyl-N-[2-methyl-2-(1-oxo-1,4-thiazinan-4-yl)propyl]-3-methylsulfanylpropanamide (CID 96547637) is (2S)-2-methyl-N-[2-methyl-2-(1-oxo-1,4-thiazinan-4-yl)propyl]-3-methylsulfanylpropanamide.
What is the SMILES notation for (2S)-2-methyl-N-[2-methyl-2-(1-oxo-1,4-thiazinan-4-yl)propyl]-3-methylsulfanylpropanamide?
The canonical SMILES for (2S)-2-methyl-N-[2-methyl-2-(1-oxo-1,4-thiazinan-4-yl)propyl]-3-methylsulfanylpropanamide is CSC[C@@H](C)C(=O)NCC(C)(C)N1CCS(=O)CC1.
What is the InChIKey of (2S)-2-methyl-N-[2-methyl-2-(1-oxo-1,4-thiazinan-4-yl)propyl]-3-methylsulfanylpropanamide?
The InChIKey is WBXAEXVNXDHOQU-LLVKDONJSA-N. The full InChI is InChI=1S/C13H26N2O2S2/c1-11(9-18-4)12(16)14-10-13(2,3)15-5-7-19(17)8-6-15/h11H,5-10H2,1-4H3,(H,14,16)/t11-/m1/s1.
What are the key properties of (2S)-2-methyl-N-[2-methyl-2-(1-oxo-1,4-thiazinan-4-yl)propyl]-3-methylsulfanylpropanamide?
(2S)-2-methyl-N-[2-methyl-2-(1-oxo-1,4-thiazinan-4-yl)propyl]-3-methylsulfanylpropanamide has a molecular weight of 306.50 g/mol, XLogP of 0.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-N-[2-methyl-2-(1-oxo-1,4-thiazinan-4-yl)propyl]-3-methylsulfanylpropanamide is sourced from PubChem (CID 96547637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).