3-(2,3-dihydroxypropylsulfanyl)-N,N-diethylpropanamide

C10H21NO3S — CID 59269993

IUPAC3-(2,3-dihydroxypropylsulfanyl)-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)CCSCC(O)CO
InChIInChI=1S/C10H21NO3S/c1-3-11(4-2)10(14)5-6-15-8-9(13)7-12/h9,12-13H,3-8H2,1-2H3
InChIKeyGOPGVDKCCJGHOH-UHFFFAOYSA-N
MW235.35 g/mol
LogP0.33
Rot. Bonds8

About 3-(2,3-dihydroxypropylsulfanyl)-N,N-diethylpropanamide

3-(2,3-dihydroxypropylsulfanyl)-N,N-diethylpropanamide (PubChem CID 59269993) has the molecular formula C10H21NO3S and a molecular weight of 235.35 g/mol. Its IUPAC name is 3-(2,3-dihydroxypropylsulfanyl)-N,N-diethylpropanamide.

Molecular Properties

Compound Name3-(2,3-dihydroxypropylsulfanyl)-N,N-diethylpropanamide
PubChem CID59269993
Molecular FormulaC10H21NO3S
Molecular Weight235.35 g/mol
Exact Mass235.12
IUPAC Name3-(2,3-dihydroxypropylsulfanyl)-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)CCSCC(O)CO
InChIInChI=1S/C10H21NO3S/c1-3-11(4-2)10(14)5-6-15-8-9(13)7-12/h9,12-13H,3-8H2,1-2H3
InChIKeyGOPGVDKCCJGHOH-UHFFFAOYSA-N
XLogP0.33
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 50.33
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 3-(2,3-dihydroxypropylsulfanyl)-N,N-diethylpropanamide?
The IUPAC name of 3-(2,3-dihydroxypropylsulfanyl)-N,N-diethylpropanamide (CID 59269993) is 3-(2,3-dihydroxypropylsulfanyl)-N,N-diethylpropanamide.
What is the SMILES notation for 3-(2,3-dihydroxypropylsulfanyl)-N,N-diethylpropanamide?
The canonical SMILES for 3-(2,3-dihydroxypropylsulfanyl)-N,N-diethylpropanamide is CCN(CC)C(=O)CCSCC(O)CO.
What is the InChIKey of 3-(2,3-dihydroxypropylsulfanyl)-N,N-diethylpropanamide?
The InChIKey is GOPGVDKCCJGHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO3S/c1-3-11(4-2)10(14)5-6-15-8-9(13)7-12/h9,12-13H,3-8H2,1-2H3.
What are the key properties of 3-(2,3-dihydroxypropylsulfanyl)-N,N-diethylpropanamide?
3-(2,3-dihydroxypropylsulfanyl)-N,N-diethylpropanamide has a molecular weight of 235.35 g/mol, XLogP of 0.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydroxypropylsulfanyl)-N,N-diethylpropanamide is sourced from PubChem (CID 59269993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).