3-(2-methylsulfonylethylsulfanyl)-2-(propylamino)propanamide

C9H20N2O3S2 — CID 63658893

IUPAC3-(2-methylsulfonylethylsulfanyl)-2-(propylamino)propanamide
SMILESCCCNC(CSCCS(C)(=O)=O)C(N)=O
InChIInChI=1S/C9H20N2O3S2/c1-3-4-11-8(9(10)12)7-15-5-6-16(2,13)14/h8,11H,3-7H2,1-2H3,(H2,10,12)
InChIKeyYMHPCZVJGXNURC-UHFFFAOYSA-N
MW268.40 g/mol
LogP-0.38
Rot. Bonds9

About 3-(2-methylsulfonylethylsulfanyl)-2-(propylamino)propanamide

3-(2-methylsulfonylethylsulfanyl)-2-(propylamino)propanamide (PubChem CID 63658893) has the molecular formula C9H20N2O3S2 and a molecular weight of 268.40 g/mol. Its IUPAC name is 3-(2-methylsulfonylethylsulfanyl)-2-(propylamino)propanamide.

Molecular Properties

Compound Name3-(2-methylsulfonylethylsulfanyl)-2-(propylamino)propanamide
PubChem CID63658893
Molecular FormulaC9H20N2O3S2
Molecular Weight268.40 g/mol
Exact Mass268.09
IUPAC Name3-(2-methylsulfonylethylsulfanyl)-2-(propylamino)propanamide
SMILESCCCNC(CSCCS(C)(=O)=O)C(N)=O
InChIInChI=1S/C9H20N2O3S2/c1-3-4-11-8(9(10)12)7-15-5-6-16(2,13)14/h8,11H,3-7H2,1-2H3,(H2,10,12)
InChIKeyYMHPCZVJGXNURC-UHFFFAOYSA-N
XLogP-0.38
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylsulfonylethylsulfanyl)-2-(propylamino)propanamide?
The IUPAC name of 3-(2-methylsulfonylethylsulfanyl)-2-(propylamino)propanamide (CID 63658893) is 3-(2-methylsulfonylethylsulfanyl)-2-(propylamino)propanamide.
What is the SMILES notation for 3-(2-methylsulfonylethylsulfanyl)-2-(propylamino)propanamide?
The canonical SMILES for 3-(2-methylsulfonylethylsulfanyl)-2-(propylamino)propanamide is CCCNC(CSCCS(C)(=O)=O)C(N)=O.
What is the InChIKey of 3-(2-methylsulfonylethylsulfanyl)-2-(propylamino)propanamide?
The InChIKey is YMHPCZVJGXNURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O3S2/c1-3-4-11-8(9(10)12)7-15-5-6-16(2,13)14/h8,11H,3-7H2,1-2H3,(H2,10,12).
What are the key properties of 3-(2-methylsulfonylethylsulfanyl)-2-(propylamino)propanamide?
3-(2-methylsulfonylethylsulfanyl)-2-(propylamino)propanamide has a molecular weight of 268.40 g/mol, XLogP of -0.38, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfonylethylsulfanyl)-2-(propylamino)propanamide is sourced from PubChem (CID 63658893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).