N'-[2-(2-sulfanylethoxy)ethyl]pentanediamide

C9H18N2O3S — CID 19607302

IUPACN'-[2-(2-sulfanylethoxy)ethyl]pentanediamide
SMILESNC(=O)CCCC(=O)NCCOCCS
InChIInChI=1S/C9H18N2O3S/c10-8(12)2-1-3-9(13)11-4-5-14-6-7-15/h15H,1-7H2,(H2,10,12)(H,11,13)
InChIKeyAGEBZHZGFGLQTR-UHFFFAOYSA-N
MW234.32 g/mol
LogP-0.30
Rot. Bonds9

About N'-[2-(2-sulfanylethoxy)ethyl]pentanediamide

N'-[2-(2-sulfanylethoxy)ethyl]pentanediamide (PubChem CID 19607302) has the molecular formula C9H18N2O3S and a molecular weight of 234.32 g/mol. Its IUPAC name is N'-[2-(2-sulfanylethoxy)ethyl]pentanediamide.

Molecular Properties

Compound NameN'-[2-(2-sulfanylethoxy)ethyl]pentanediamide
PubChem CID19607302
Molecular FormulaC9H18N2O3S
Molecular Weight234.32 g/mol
Exact Mass234.10
IUPAC NameN'-[2-(2-sulfanylethoxy)ethyl]pentanediamide
SMILESNC(=O)CCCC(=O)NCCOCCS
InChIInChI=1S/C9H18N2O3S/c10-8(12)2-1-3-9(13)11-4-5-14-6-7-15/h15H,1-7H2,(H2,10,12)(H,11,13)
InChIKeyAGEBZHZGFGLQTR-UHFFFAOYSA-N
XLogP-0.30
TPSA81.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 5-0.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'-[2-(2-sulfanylethoxy)ethyl]pentanediamide?
The IUPAC name of N'-[2-(2-sulfanylethoxy)ethyl]pentanediamide (CID 19607302) is N'-[2-(2-sulfanylethoxy)ethyl]pentanediamide.
What is the SMILES notation for N'-[2-(2-sulfanylethoxy)ethyl]pentanediamide?
The canonical SMILES for N'-[2-(2-sulfanylethoxy)ethyl]pentanediamide is NC(=O)CCCC(=O)NCCOCCS.
What is the InChIKey of N'-[2-(2-sulfanylethoxy)ethyl]pentanediamide?
The InChIKey is AGEBZHZGFGLQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O3S/c10-8(12)2-1-3-9(13)11-4-5-14-6-7-15/h15H,1-7H2,(H2,10,12)(H,11,13).
What are the key properties of N'-[2-(2-sulfanylethoxy)ethyl]pentanediamide?
N'-[2-(2-sulfanylethoxy)ethyl]pentanediamide has a molecular weight of 234.32 g/mol, XLogP of -0.30, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-sulfanylethoxy)ethyl]pentanediamide is sourced from PubChem (CID 19607302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).