5-amino-1-[3-(2-methylsulfonylethylsulfanyl)propyl]pyridin-2-one

C11H18N2O3S2 — CID 63659376

IUPAC5-amino-1-[3-(2-methylsulfonylethylsulfanyl)propyl]pyridin-2-one
SMILESCS(=O)(=O)CCSCCCn1cc(N)ccc1=O
InChIInChI=1S/C11H18N2O3S2/c1-18(15,16)8-7-17-6-2-5-13-9-10(12)3-4-11(13)14/h3-4,9H,2,5-8,12H2,1H3
InChIKeyDQMVWHNMRUATRO-UHFFFAOYSA-N
MW290.41 g/mol
LogP0.60
Rot. Bonds7

About 5-amino-1-[3-(2-methylsulfonylethylsulfanyl)propyl]pyridin-2-one

5-amino-1-[3-(2-methylsulfonylethylsulfanyl)propyl]pyridin-2-one (PubChem CID 63659376) has the molecular formula C11H18N2O3S2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 5-amino-1-[3-(2-methylsulfonylethylsulfanyl)propyl]pyridin-2-one.

Molecular Properties

Compound Name5-amino-1-[3-(2-methylsulfonylethylsulfanyl)propyl]pyridin-2-one
PubChem CID63659376
Molecular FormulaC11H18N2O3S2
Molecular Weight290.41 g/mol
Exact Mass290.08
IUPAC Name5-amino-1-[3-(2-methylsulfonylethylsulfanyl)propyl]pyridin-2-one
SMILESCS(=O)(=O)CCSCCCn1cc(N)ccc1=O
InChIInChI=1S/C11H18N2O3S2/c1-18(15,16)8-7-17-6-2-5-13-9-10(12)3-4-11(13)14/h3-4,9H,2,5-8,12H2,1H3
InChIKeyDQMVWHNMRUATRO-UHFFFAOYSA-N
XLogP0.60
TPSA82.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5-amino-1-[3-(2-methylsulfonylethylsulfanyl)propyl]pyridin-2-one?
The IUPAC name of 5-amino-1-[3-(2-methylsulfonylethylsulfanyl)propyl]pyridin-2-one (CID 63659376) is 5-amino-1-[3-(2-methylsulfonylethylsulfanyl)propyl]pyridin-2-one.
What is the SMILES notation for 5-amino-1-[3-(2-methylsulfonylethylsulfanyl)propyl]pyridin-2-one?
The canonical SMILES for 5-amino-1-[3-(2-methylsulfonylethylsulfanyl)propyl]pyridin-2-one is CS(=O)(=O)CCSCCCn1cc(N)ccc1=O.
What is the InChIKey of 5-amino-1-[3-(2-methylsulfonylethylsulfanyl)propyl]pyridin-2-one?
The InChIKey is DQMVWHNMRUATRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S2/c1-18(15,16)8-7-17-6-2-5-13-9-10(12)3-4-11(13)14/h3-4,9H,2,5-8,12H2,1H3.
What are the key properties of 5-amino-1-[3-(2-methylsulfonylethylsulfanyl)propyl]pyridin-2-one?
5-amino-1-[3-(2-methylsulfonylethylsulfanyl)propyl]pyridin-2-one has a molecular weight of 290.41 g/mol, XLogP of 0.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[3-(2-methylsulfonylethylsulfanyl)propyl]pyridin-2-one is sourced from PubChem (CID 63659376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).