N-octyl-3-sulfanylpropanamide

C11H23NOS — CID 11687178

IUPACN-octyl-3-sulfanylpropanamide
SMILESCCCCCCCCNC(=O)CCS
InChIInChI=1S/C11H23NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14/h14H,2-10H2,1H3,(H,12,13)
InChIKeyIYOVXUVAJQPJPJ-UHFFFAOYSA-N
MW217.38 g/mol
LogP2.78
Rot. Bonds9

About N-octyl-3-sulfanylpropanamide

N-octyl-3-sulfanylpropanamide (PubChem CID 11687178) has the molecular formula C11H23NOS and a molecular weight of 217.38 g/mol. Its IUPAC name is N-octyl-3-sulfanylpropanamide.

Molecular Properties

Compound NameN-octyl-3-sulfanylpropanamide
PubChem CID11687178
Molecular FormulaC11H23NOS
Molecular Weight217.38 g/mol
Exact Mass217.15
IUPAC NameN-octyl-3-sulfanylpropanamide
SMILESCCCCCCCCNC(=O)CCS
InChIInChI=1S/C11H23NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14/h14H,2-10H2,1H3,(H,12,13)
InChIKeyIYOVXUVAJQPJPJ-UHFFFAOYSA-N
XLogP2.78
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.38
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-octyl-3-sulfanylpropanamide?
The IUPAC name of N-octyl-3-sulfanylpropanamide (CID 11687178) is N-octyl-3-sulfanylpropanamide.
What is the SMILES notation for N-octyl-3-sulfanylpropanamide?
The canonical SMILES for N-octyl-3-sulfanylpropanamide is CCCCCCCCNC(=O)CCS.
What is the InChIKey of N-octyl-3-sulfanylpropanamide?
The InChIKey is IYOVXUVAJQPJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14/h14H,2-10H2,1H3,(H,12,13).
What are the key properties of N-octyl-3-sulfanylpropanamide?
N-octyl-3-sulfanylpropanamide has a molecular weight of 217.38 g/mol, XLogP of 2.78, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-octyl-3-sulfanylpropanamide is sourced from PubChem (CID 11687178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).