N-(2-hydroxyethyl)-3,3-bis(methylsulfanyl)propanamide

C7H15NO2S2 — CID 3035981

IUPACN-(2-hydroxyethyl)-3,3-bis(methylsulfanyl)propanamide
SMILESCSC(CC(=O)NCCO)SC
InChIInChI=1S/C7H15NO2S2/c1-11-7(12-2)5-6(10)8-3-4-9/h7,9H,3-5H2,1-2H3,(H,8,10)
InChIKeyYACJUWJRBSAQIG-UHFFFAOYSA-N
MW209.34 g/mol
LogP0.54
Rot. Bonds6

About N-(2-hydroxyethyl)-3,3-bis(methylsulfanyl)propanamide

N-(2-hydroxyethyl)-3,3-bis(methylsulfanyl)propanamide (PubChem CID 3035981) has the molecular formula C7H15NO2S2 and a molecular weight of 209.34 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-3,3-bis(methylsulfanyl)propanamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-3,3-bis(methylsulfanyl)propanamide
PubChem CID3035981
Molecular FormulaC7H15NO2S2
Molecular Weight209.34 g/mol
Exact Mass209.05
IUPAC NameN-(2-hydroxyethyl)-3,3-bis(methylsulfanyl)propanamide
SMILESCSC(CC(=O)NCCO)SC
InChIInChI=1S/C7H15NO2S2/c1-11-7(12-2)5-6(10)8-3-4-9/h7,9H,3-5H2,1-2H3,(H,8,10)
InChIKeyYACJUWJRBSAQIG-UHFFFAOYSA-N
XLogP0.54
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.34
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-3,3-bis(methylsulfanyl)propanamide?
The IUPAC name of N-(2-hydroxyethyl)-3,3-bis(methylsulfanyl)propanamide (CID 3035981) is N-(2-hydroxyethyl)-3,3-bis(methylsulfanyl)propanamide.
What is the SMILES notation for N-(2-hydroxyethyl)-3,3-bis(methylsulfanyl)propanamide?
The canonical SMILES for N-(2-hydroxyethyl)-3,3-bis(methylsulfanyl)propanamide is CSC(CC(=O)NCCO)SC.
What is the InChIKey of N-(2-hydroxyethyl)-3,3-bis(methylsulfanyl)propanamide?
The InChIKey is YACJUWJRBSAQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO2S2/c1-11-7(12-2)5-6(10)8-3-4-9/h7,9H,3-5H2,1-2H3,(H,8,10).
What are the key properties of N-(2-hydroxyethyl)-3,3-bis(methylsulfanyl)propanamide?
N-(2-hydroxyethyl)-3,3-bis(methylsulfanyl)propanamide has a molecular weight of 209.34 g/mol, XLogP of 0.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-3,3-bis(methylsulfanyl)propanamide is sourced from PubChem (CID 3035981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).