(2S)-N-methyl-4-methylsulfanyl-2-(pentylideneamino)butanamide

C11H22N2OS — CID 135143232

IUPAC(2S)-N-methyl-4-methylsulfanyl-2-(pentylideneamino)butanamide
SMILESCCCC/C=N/[C@@H](CCSC)C(=O)NC
InChIInChI=1S/C11H22N2OS/c1-4-5-6-8-13-10(7-9-15-3)11(14)12-2/h8,10H,4-7,9H2,1-3H3,(H,12,14)/b13-8+/t10-/m0/s1
InChIKeyYRNZXKIRIONGQS-XNFYSYIQSA-N
MW230.38 g/mol
LogP2.12
Rot. Bonds8

About (2S)-N-methyl-4-methylsulfanyl-2-(pentylideneamino)butanamide

(2S)-N-methyl-4-methylsulfanyl-2-(pentylideneamino)butanamide (PubChem CID 135143232) has the molecular formula C11H22N2OS and a molecular weight of 230.38 g/mol. Its IUPAC name is (2S)-N-methyl-4-methylsulfanyl-2-(pentylideneamino)butanamide.

Molecular Properties

Compound Name(2S)-N-methyl-4-methylsulfanyl-2-(pentylideneamino)butanamide
PubChem CID135143232
Molecular FormulaC11H22N2OS
Molecular Weight230.38 g/mol
Exact Mass230.15
IUPAC Name(2S)-N-methyl-4-methylsulfanyl-2-(pentylideneamino)butanamide
SMILESCCCC/C=N/[C@@H](CCSC)C(=O)NC
InChIInChI=1S/C11H22N2OS/c1-4-5-6-8-13-10(7-9-15-3)11(14)12-2/h8,10H,4-7,9H2,1-3H3,(H,12,14)/b13-8+/t10-/m0/s1
InChIKeyYRNZXKIRIONGQS-XNFYSYIQSA-N
XLogP2.12
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.38
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-methyl-4-methylsulfanyl-2-(pentylideneamino)butanamide?
The IUPAC name of (2S)-N-methyl-4-methylsulfanyl-2-(pentylideneamino)butanamide (CID 135143232) is (2S)-N-methyl-4-methylsulfanyl-2-(pentylideneamino)butanamide.
What is the SMILES notation for (2S)-N-methyl-4-methylsulfanyl-2-(pentylideneamino)butanamide?
The canonical SMILES for (2S)-N-methyl-4-methylsulfanyl-2-(pentylideneamino)butanamide is CCCC/C=N/[C@@H](CCSC)C(=O)NC.
What is the InChIKey of (2S)-N-methyl-4-methylsulfanyl-2-(pentylideneamino)butanamide?
The InChIKey is YRNZXKIRIONGQS-XNFYSYIQSA-N. The full InChI is InChI=1S/C11H22N2OS/c1-4-5-6-8-13-10(7-9-15-3)11(14)12-2/h8,10H,4-7,9H2,1-3H3,(H,12,14)/b13-8+/t10-/m0/s1.
What are the key properties of (2S)-N-methyl-4-methylsulfanyl-2-(pentylideneamino)butanamide?
(2S)-N-methyl-4-methylsulfanyl-2-(pentylideneamino)butanamide has a molecular weight of 230.38 g/mol, XLogP of 2.12, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-4-methylsulfanyl-2-(pentylideneamino)butanamide is sourced from PubChem (CID 135143232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).