1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylpyrrole-2,5-dione

C10H15NO3S — CID 106305059

IUPAC1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N(CCSCCCO)C1=O
InChIInChI=1S/C10H15NO3S/c1-8-7-9(13)11(10(8)14)3-6-15-5-2-4-12/h7,12H,2-6H2,1H3
InChIKeyUOJXNHQMKCYOOW-UHFFFAOYSA-N
MW229.30 g/mol
LogP0.42
Rot. Bonds6

About 1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylpyrrole-2,5-dione

1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylpyrrole-2,5-dione (PubChem CID 106305059) has the molecular formula C10H15NO3S and a molecular weight of 229.30 g/mol. Its IUPAC name is 1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylpyrrole-2,5-dione
PubChem CID106305059
Molecular FormulaC10H15NO3S
Molecular Weight229.30 g/mol
Exact Mass229.08
IUPAC Name1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N(CCSCCCO)C1=O
InChIInChI=1S/C10H15NO3S/c1-8-7-9(13)11(10(8)14)3-6-15-5-2-4-12/h7,12H,2-6H2,1H3
InChIKeyUOJXNHQMKCYOOW-UHFFFAOYSA-N
XLogP0.42
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-Hydroxyethylsulfanyl)ethyl]pyrrole-2,5-dione
CID 142598223
3-(2-Hydroxyethylsulfanyl)-1-propylpyrrole-2,5-dione
CID 172380060
3-Methyl-1-(2-methylsulfanylethyl)pyrrole-2,5-dione
CID 60976681
3-Methyl-1-(3-methylsulfanylpropyl)pyrrole-2,5-dione
CID 63964771
3-Methyl-1-(2-methyl-3-methylsulfanylpropyl)pyrrole-2,5-dione
CID 63965000
N-ethyl-2-(3-hydroxypropylsulfanyl)-N-(2-methylprop-2-enyl)acetamide
CID 66115877
1-(4-Hydroxy-3-methylsulfanylbutan-2-yl)-3-methylpyrrole-2,5-dione
CID 106159462
1-(2-Hydroxy-2-methyl-3-methylsulfanylpropyl)-3-methylpyrrole-2,5-dione
CID 106246369
1-[2-(3-Hydroxypropylsulfanyl)ethyl]pyrrole-2,5-dione
CID 106305055
1-[2-(3-Hydroxypropylsulfanyl)ethyl]-3,4-dimethylpyrrole-2,5-dione
CID 106305095
3-Methyl-1-(2-prop-2-enylsulfanylethyl)pyrrole-2,5-dione
CID 106429850
3-Methyl-1-(2-methylsulfanylpropyl)pyrrole-2,5-dione
CID 116041177

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylpyrrole-2,5-dione?
The IUPAC name of 1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylpyrrole-2,5-dione (CID 106305059) is 1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylpyrrole-2,5-dione.
What is the SMILES notation for 1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylpyrrole-2,5-dione?
The canonical SMILES for 1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylpyrrole-2,5-dione is CC1=CC(=O)N(CCSCCCO)C1=O.
What is the InChIKey of 1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylpyrrole-2,5-dione?
The InChIKey is UOJXNHQMKCYOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3S/c1-8-7-9(13)11(10(8)14)3-6-15-5-2-4-12/h7,12H,2-6H2,1H3.
What are the key properties of 1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylpyrrole-2,5-dione?
1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylpyrrole-2,5-dione has a molecular weight of 229.30 g/mol, XLogP of 0.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylpyrrole-2,5-dione is sourced from PubChem (CID 106305059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).