N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methoxypropanamide

C9H19NO3S — CID 103767487

IUPACN-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methoxypropanamide
SMILESCOC(C)C(=O)NCCSCCCO
InChIInChI=1S/C9H19NO3S/c1-8(13-2)9(12)10-4-7-14-6-3-5-11/h8,11H,3-7H2,1-2H3,(H,10,12)
InChIKeyQMUMANBXLVHDLR-UHFFFAOYSA-N
MW221.32 g/mol
LogP0.25
Rot. Bonds8

About N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methoxypropanamide

N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methoxypropanamide (PubChem CID 103767487) has the molecular formula C9H19NO3S and a molecular weight of 221.32 g/mol. Its IUPAC name is N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methoxypropanamide.

Molecular Properties

Compound NameN-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methoxypropanamide
PubChem CID103767487
Molecular FormulaC9H19NO3S
Molecular Weight221.32 g/mol
Exact Mass221.11
IUPAC NameN-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methoxypropanamide
SMILESCOC(C)C(=O)NCCSCCCO
InChIInChI=1S/C9H19NO3S/c1-8(13-2)9(12)10-4-7-14-6-3-5-11/h8,11H,3-7H2,1-2H3,(H,10,12)
InChIKeyQMUMANBXLVHDLR-UHFFFAOYSA-N
XLogP0.25
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methoxypropanamide?
The IUPAC name of N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methoxypropanamide (CID 103767487) is N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methoxypropanamide.
What is the SMILES notation for N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methoxypropanamide?
The canonical SMILES for N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methoxypropanamide is COC(C)C(=O)NCCSCCCO.
What is the InChIKey of N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methoxypropanamide?
The InChIKey is QMUMANBXLVHDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3S/c1-8(13-2)9(12)10-4-7-14-6-3-5-11/h8,11H,3-7H2,1-2H3,(H,10,12).
What are the key properties of N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methoxypropanamide?
N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methoxypropanamide has a molecular weight of 221.32 g/mol, XLogP of 0.25, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methoxypropanamide is sourced from PubChem (CID 103767487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).