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

C8H16N2O4S2 — CID 87982116

IUPACN,N'-bis(2-hydroxyethyl)-2,2-bis(sulfanyl)butanediamide
SMILESO=C(CC(S)(S)C(=O)NCCO)NCCO
InChIInChI=1S/C8H16N2O4S2/c11-3-1-9-6(13)5-8(15,16)7(14)10-2-4-12/h11-12,15-16H,1-5H2,(H,9,13)(H,10,14)
InChIKeyZLZLXZUXIOKHTC-UHFFFAOYSA-N
MW268.36 g/mol
LogP-1.85
Rot. Bonds7

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

N,N'-bis(2-hydroxyethyl)-2,2-bis(sulfanyl)butanediamide (PubChem CID 87982116) has the molecular formula C8H16N2O4S2 and a molecular weight of 268.36 g/mol. Its IUPAC name is N,N'-bis(2-hydroxyethyl)-2,2-bis(sulfanyl)butanediamide.

Molecular Properties

Compound NameN,N'-bis(2-hydroxyethyl)-2,2-bis(sulfanyl)butanediamide
PubChem CID87982116
Molecular FormulaC8H16N2O4S2
Molecular Weight268.36 g/mol
Exact Mass268.06
IUPAC NameN,N'-bis(2-hydroxyethyl)-2,2-bis(sulfanyl)butanediamide
SMILESO=C(CC(S)(S)C(=O)NCCO)NCCO
InChIInChI=1S/C8H16N2O4S2/c11-3-1-9-6(13)5-8(15,16)7(14)10-2-4-12/h11-12,15-16H,1-5H2,(H,9,13)(H,10,14)
InChIKeyZLZLXZUXIOKHTC-UHFFFAOYSA-N
XLogP-1.85
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 ≤ 5-1.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(2-hydroxyethyl)-2,2-dimethylpropanamide
CID 15074197
N-(2-hydroxyethyl)-2-sulfanylacetamide
CID 14480079
2-acetyl-2-amino-N-(2-aminoethyl)-N'-(2-hydroxyethyl)butanediamide
CID 91073523
N-(2-hydroxyethyl)-N'-(2-sulfanylethyl)propanediamide
CID 19607288
2-hydroxy-N-(2-hydroxyethyl)-2-methylpropanamide
CID 21330073
2-bromo-N-(2-hydroxyethyl)-2-methylpropanamide
CID 51711451
N-(2-hydroxyethyl)-3-[[3-(2-hydroxyethylamino)-3-oxopropyl]amino]propanamide
CID 86062914
8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluoro-N-(2-hydroxyethyl)octanamide
CID 3090460
2-chloro-2,3,3,3-tetrafluoro-N-(2-hydroxyethyl)propanamide
CID 3834959
2-(aminomethyl)-4-(2-hydroxyethylamino)-4-oxo-2-propan-2-ylbutanoic acid
CID 106488527
N-(2-hydroxyethyl)heptadecanamide
CID 14455158
2-chloro-N-(2-hydroxyethyl)-2-methylbutanamide
CID 134337619

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(2-hydroxyethyl)-2,2-bis(sulfanyl)butanediamide?
The IUPAC name of N,N'-bis(2-hydroxyethyl)-2,2-bis(sulfanyl)butanediamide (CID 87982116) is N,N'-bis(2-hydroxyethyl)-2,2-bis(sulfanyl)butanediamide.
What is the SMILES notation for N,N'-bis(2-hydroxyethyl)-2,2-bis(sulfanyl)butanediamide?
The canonical SMILES for N,N'-bis(2-hydroxyethyl)-2,2-bis(sulfanyl)butanediamide is O=C(CC(S)(S)C(=O)NCCO)NCCO.
What is the InChIKey of N,N'-bis(2-hydroxyethyl)-2,2-bis(sulfanyl)butanediamide?
The InChIKey is ZLZLXZUXIOKHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O4S2/c11-3-1-9-6(13)5-8(15,16)7(14)10-2-4-12/h11-12,15-16H,1-5H2,(H,9,13)(H,10,14).
What are the key properties of N,N'-bis(2-hydroxyethyl)-2,2-bis(sulfanyl)butanediamide?
N,N'-bis(2-hydroxyethyl)-2,2-bis(sulfanyl)butanediamide has a molecular weight of 268.36 g/mol, XLogP of -1.85, 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)-2,2-bis(sulfanyl)butanediamide is sourced from PubChem (CID 87982116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).