N,N'-bis(2-hydroxyethyl)-2,3-bis(sulfanyl)butanediamide

C8H16N2O4S2 — CID 23104491

IUPACN,N'-bis(2-hydroxyethyl)-2,3-bis(sulfanyl)butanediamide
SMILESO=C(NCCO)C(S)C(S)C(=O)NCCO
InChIInChI=1S/C8H16N2O4S2/c11-3-1-9-7(13)5(15)6(16)8(14)10-2-4-12/h5-6,11-12,15-16H,1-4H2,(H,9,13)(H,10,14)
InChIKeyVBKNBSHCYXKHTG-UHFFFAOYSA-N
MW268.36 g/mol
LogP-2.20
Rot. Bonds7

About N,N'-bis(2-hydroxyethyl)-2,3-bis(sulfanyl)butanediamide

N,N'-bis(2-hydroxyethyl)-2,3-bis(sulfanyl)butanediamide (PubChem CID 23104491) has the molecular formula C8H16N2O4S2 and a molecular weight of 268.36 g/mol. Its IUPAC name is N,N'-bis(2-hydroxyethyl)-2,3-bis(sulfanyl)butanediamide.

Molecular Properties

Compound NameN,N'-bis(2-hydroxyethyl)-2,3-bis(sulfanyl)butanediamide
PubChem CID23104491
Molecular FormulaC8H16N2O4S2
Molecular Weight268.36 g/mol
Exact Mass268.06
IUPAC NameN,N'-bis(2-hydroxyethyl)-2,3-bis(sulfanyl)butanediamide
SMILESO=C(NCCO)C(S)C(S)C(=O)NCCO
InChIInChI=1S/C8H16N2O4S2/c11-3-1-9-7(13)5(15)6(16)8(14)10-2-4-12/h5-6,11-12,15-16H,1-4H2,(H,9,13)(H,10,14)
InChIKeyVBKNBSHCYXKHTG-UHFFFAOYSA-N
XLogP-2.20
TPSA98.66 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.36
LogP ≤ 5-2.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N,N'-bis(2-hydroxyethyl)-2,3-bis(sulfanyl)butanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(2-hydroxyethyl)-2,3-bis(sulfanyl)butanediamide?
The IUPAC name of N,N'-bis(2-hydroxyethyl)-2,3-bis(sulfanyl)butanediamide (CID 23104491) is N,N'-bis(2-hydroxyethyl)-2,3-bis(sulfanyl)butanediamide.
What is the SMILES notation for N,N'-bis(2-hydroxyethyl)-2,3-bis(sulfanyl)butanediamide?
The canonical SMILES for N,N'-bis(2-hydroxyethyl)-2,3-bis(sulfanyl)butanediamide is O=C(NCCO)C(S)C(S)C(=O)NCCO.
What is the InChIKey of N,N'-bis(2-hydroxyethyl)-2,3-bis(sulfanyl)butanediamide?
The InChIKey is VBKNBSHCYXKHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O4S2/c11-3-1-9-7(13)5(15)6(16)8(14)10-2-4-12/h5-6,11-12,15-16H,1-4H2,(H,9,13)(H,10,14).
What are the key properties of N,N'-bis(2-hydroxyethyl)-2,3-bis(sulfanyl)butanediamide?
N,N'-bis(2-hydroxyethyl)-2,3-bis(sulfanyl)butanediamide has a molecular weight of 268.36 g/mol, XLogP of -2.20, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(2-hydroxyethyl)-2,3-bis(sulfanyl)butanediamide is sourced from PubChem (CID 23104491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).