N-(2-hydroxyethyl)-4-methylsulfanyl-2-(2-sulfanylethylamino)butanamide

C9H20N2O2S2 — CID 23177226

IUPACN-(2-hydroxyethyl)-4-methylsulfanyl-2-(2-sulfanylethylamino)butanamide
SMILESCSCCC(NCCS)C(=O)NCCO
InChIInChI=1S/C9H20N2O2S2/c1-15-7-2-8(10-4-6-14)9(13)11-3-5-12/h8,10,12,14H,2-7H2,1H3,(H,11,13)
InChIKeyYCQXIJORRRCCEQ-UHFFFAOYSA-N
MW252.40 g/mol
LogP-0.26
Rot. Bonds9

About N-(2-hydroxyethyl)-4-methylsulfanyl-2-(2-sulfanylethylamino)butanamide

N-(2-hydroxyethyl)-4-methylsulfanyl-2-(2-sulfanylethylamino)butanamide (PubChem CID 23177226) has the molecular formula C9H20N2O2S2 and a molecular weight of 252.40 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-4-methylsulfanyl-2-(2-sulfanylethylamino)butanamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-4-methylsulfanyl-2-(2-sulfanylethylamino)butanamide
PubChem CID23177226
Molecular FormulaC9H20N2O2S2
Molecular Weight252.40 g/mol
Exact Mass252.10
IUPAC NameN-(2-hydroxyethyl)-4-methylsulfanyl-2-(2-sulfanylethylamino)butanamide
SMILESCSCCC(NCCS)C(=O)NCCO
InChIInChI=1S/C9H20N2O2S2/c1-15-7-2-8(10-4-6-14)9(13)11-3-5-12/h8,10,12,14H,2-7H2,1H3,(H,11,13)
InChIKeyYCQXIJORRRCCEQ-UHFFFAOYSA-N
XLogP-0.26
TPSA61.36 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 5-0.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-4-methylsulfanyl-2-(2-sulfanylethylamino)butanamide?
The IUPAC name of N-(2-hydroxyethyl)-4-methylsulfanyl-2-(2-sulfanylethylamino)butanamide (CID 23177226) is N-(2-hydroxyethyl)-4-methylsulfanyl-2-(2-sulfanylethylamino)butanamide.
What is the SMILES notation for N-(2-hydroxyethyl)-4-methylsulfanyl-2-(2-sulfanylethylamino)butanamide?
The canonical SMILES for N-(2-hydroxyethyl)-4-methylsulfanyl-2-(2-sulfanylethylamino)butanamide is CSCCC(NCCS)C(=O)NCCO.
What is the InChIKey of N-(2-hydroxyethyl)-4-methylsulfanyl-2-(2-sulfanylethylamino)butanamide?
The InChIKey is YCQXIJORRRCCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O2S2/c1-15-7-2-8(10-4-6-14)9(13)11-3-5-12/h8,10,12,14H,2-7H2,1H3,(H,11,13).
What are the key properties of N-(2-hydroxyethyl)-4-methylsulfanyl-2-(2-sulfanylethylamino)butanamide?
N-(2-hydroxyethyl)-4-methylsulfanyl-2-(2-sulfanylethylamino)butanamide has a molecular weight of 252.40 g/mol, XLogP of -0.26, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-4-methylsulfanyl-2-(2-sulfanylethylamino)butanamide is sourced from PubChem (CID 23177226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).