3-octadecylsulfanylpropanamide

C21H43NOS — CID 21260142

IUPAC3-octadecylsulfanylpropanamide
SMILESCCCCCCCCCCCCCCCCCCSCCC(N)=O
InChIInChI=1S/C21H43NOS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24-20-18-21(22)23/h2-20H2,1H3,(H2,22,23)
InChIKeyPQQDKPHUVUOIDQ-UHFFFAOYSA-N
MW357.65 g/mol
LogP6.86
Rot. Bonds20

About 3-octadecylsulfanylpropanamide

3-octadecylsulfanylpropanamide (PubChem CID 21260142) has the molecular formula C21H43NOS and a molecular weight of 357.65 g/mol. Its IUPAC name is 3-octadecylsulfanylpropanamide.

Molecular Properties

Compound Name3-octadecylsulfanylpropanamide
PubChem CID21260142
Molecular FormulaC21H43NOS
Molecular Weight357.65 g/mol
Exact Mass357.31
IUPAC Name3-octadecylsulfanylpropanamide
SMILESCCCCCCCCCCCCCCCCCCSCCC(N)=O
InChIInChI=1S/C21H43NOS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24-20-18-21(22)23/h2-20H2,1H3,(H2,22,23)
InChIKeyPQQDKPHUVUOIDQ-UHFFFAOYSA-N
XLogP6.86
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.65
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tetradecanamide
CID 175692014
nonacosanamide
CID 21105912
tetrapentacontanamide
CID 139682680
CID 131881076
CID 131881076
3-hexadecylsulfanylpropanoyl chloride
CID 88764265
zinc bis(3-octadecylsulfanylpropanoate)
CID 18417194
calcium 3-dodecylsulfanylpropanoate
CID 21119810
4-hexylsulfanyl-2-oxobutanoic acid
CID 129110615
butyl 3-decylsulfanylpropanoate
CID 170856947
octadecanamide;zinc
CID 87169213
octadecanamide;hydrochloride
CID 87891779
butane;octanamide
CID 87511414

Frequently Asked Questions

What is the IUPAC name of 3-octadecylsulfanylpropanamide?
The IUPAC name of 3-octadecylsulfanylpropanamide (CID 21260142) is 3-octadecylsulfanylpropanamide.
What is the SMILES notation for 3-octadecylsulfanylpropanamide?
The canonical SMILES for 3-octadecylsulfanylpropanamide is CCCCCCCCCCCCCCCCCCSCCC(N)=O.
What is the InChIKey of 3-octadecylsulfanylpropanamide?
The InChIKey is PQQDKPHUVUOIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43NOS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24-20-18-21(22)23/h2-20H2,1H3,(H2,22,23).
What are the key properties of 3-octadecylsulfanylpropanamide?
3-octadecylsulfanylpropanamide has a molecular weight of 357.65 g/mol, XLogP of 6.86, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octadecylsulfanylpropanamide is sourced from PubChem (CID 21260142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).