N-butyl-2-hydroxy-4-methylsulfanylbutanamide

C9H19NO2S — CID 11820276

IUPACN-butyl-2-hydroxy-4-methylsulfanylbutanamide
SMILESCCCCNC(=O)C(O)CCSC
InChIInChI=1S/C9H19NO2S/c1-3-4-6-10-9(12)8(11)5-7-13-2/h8,11H,3-7H2,1-2H3,(H,10,12)
InChIKeyDVKRNHXVDVRFNY-UHFFFAOYSA-N
MW205.32 g/mol
LogP1.02
Rot. Bonds7

About N-butyl-2-hydroxy-4-methylsulfanylbutanamide

N-butyl-2-hydroxy-4-methylsulfanylbutanamide (PubChem CID 11820276) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is N-butyl-2-hydroxy-4-methylsulfanylbutanamide.

Molecular Properties

Compound NameN-butyl-2-hydroxy-4-methylsulfanylbutanamide
PubChem CID11820276
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC NameN-butyl-2-hydroxy-4-methylsulfanylbutanamide
SMILESCCCCNC(=O)C(O)CCSC
InChIInChI=1S/C9H19NO2S/c1-3-4-6-10-9(12)8(11)5-7-13-2/h8,11H,3-7H2,1-2H3,(H,10,12)
InChIKeyDVKRNHXVDVRFNY-UHFFFAOYSA-N
XLogP1.02
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-hydroxy-4-methylsulfanylbutanamide?
The IUPAC name of N-butyl-2-hydroxy-4-methylsulfanylbutanamide (CID 11820276) is N-butyl-2-hydroxy-4-methylsulfanylbutanamide.
What is the SMILES notation for N-butyl-2-hydroxy-4-methylsulfanylbutanamide?
The canonical SMILES for N-butyl-2-hydroxy-4-methylsulfanylbutanamide is CCCCNC(=O)C(O)CCSC.
What is the InChIKey of N-butyl-2-hydroxy-4-methylsulfanylbutanamide?
The InChIKey is DVKRNHXVDVRFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2S/c1-3-4-6-10-9(12)8(11)5-7-13-2/h8,11H,3-7H2,1-2H3,(H,10,12).
What are the key properties of N-butyl-2-hydroxy-4-methylsulfanylbutanamide?
N-butyl-2-hydroxy-4-methylsulfanylbutanamide has a molecular weight of 205.32 g/mol, XLogP of 1.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-hydroxy-4-methylsulfanylbutanamide is sourced from PubChem (CID 11820276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).