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

C8H16N2O3S — CID 19607307

IUPACN'-[2-(2-sulfanylethoxy)ethyl]butanediamide
SMILESNC(=O)CCC(=O)NCCOCCS
InChIInChI=1S/C8H16N2O3S/c9-7(11)1-2-8(12)10-3-4-13-5-6-14/h14H,1-6H2,(H2,9,11)(H,10,12)
InChIKeyQEGCVOPGPNTOLL-UHFFFAOYSA-N
MW220.29 g/mol
LogP-0.69
Rot. Bonds8

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

N'-[2-(2-sulfanylethoxy)ethyl]butanediamide (PubChem CID 19607307) has the molecular formula C8H16N2O3S and a molecular weight of 220.29 g/mol. Its IUPAC name is N'-[2-(2-sulfanylethoxy)ethyl]butanediamide.

Molecular Properties

Compound NameN'-[2-(2-sulfanylethoxy)ethyl]butanediamide
PubChem CID19607307
Molecular FormulaC8H16N2O3S
Molecular Weight220.29 g/mol
Exact Mass220.09
IUPAC NameN'-[2-(2-sulfanylethoxy)ethyl]butanediamide
SMILESNC(=O)CCC(=O)NCCOCCS
InChIInChI=1S/C8H16N2O3S/c9-7(11)1-2-8(12)10-3-4-13-5-6-14/h14H,1-6H2,(H2,9,11)(H,10,12)
InChIKeyQEGCVOPGPNTOLL-UHFFFAOYSA-N
XLogP-0.69
TPSA81.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 5-0.69
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]butanediamide?
The IUPAC name of N'-[2-(2-sulfanylethoxy)ethyl]butanediamide (CID 19607307) is N'-[2-(2-sulfanylethoxy)ethyl]butanediamide.
What is the SMILES notation for N'-[2-(2-sulfanylethoxy)ethyl]butanediamide?
The canonical SMILES for N'-[2-(2-sulfanylethoxy)ethyl]butanediamide is NC(=O)CCC(=O)NCCOCCS.
What is the InChIKey of N'-[2-(2-sulfanylethoxy)ethyl]butanediamide?
The InChIKey is QEGCVOPGPNTOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O3S/c9-7(11)1-2-8(12)10-3-4-13-5-6-14/h14H,1-6H2,(H2,9,11)(H,10,12).
What are the key properties of N'-[2-(2-sulfanylethoxy)ethyl]butanediamide?
N'-[2-(2-sulfanylethoxy)ethyl]butanediamide has a molecular weight of 220.29 g/mol, XLogP of -0.69, 8 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]butanediamide is sourced from PubChem (CID 19607307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).