1-[2-(3-hydroxypropylsulfanyl)ethyl]-3,4-dimethylpyrrole-2,5-dione

C11H17NO3S — CID 106305095

IUPAC1-[2-(3-hydroxypropylsulfanyl)ethyl]-3,4-dimethylpyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(CCSCCCO)C1=O
InChIInChI=1S/C11H17NO3S/c1-8-9(2)11(15)12(10(8)14)4-7-16-6-3-5-13/h13H,3-7H2,1-2H3
InChIKeyMLVUBWQXCRSXIW-UHFFFAOYSA-N
MW243.33 g/mol
LogP0.81
Rot. Bonds6

About 1-[2-(3-hydroxypropylsulfanyl)ethyl]-3,4-dimethylpyrrole-2,5-dione

1-[2-(3-hydroxypropylsulfanyl)ethyl]-3,4-dimethylpyrrole-2,5-dione (PubChem CID 106305095) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is 1-[2-(3-hydroxypropylsulfanyl)ethyl]-3,4-dimethylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[2-(3-hydroxypropylsulfanyl)ethyl]-3,4-dimethylpyrrole-2,5-dione
PubChem CID106305095
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Name1-[2-(3-hydroxypropylsulfanyl)ethyl]-3,4-dimethylpyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(CCSCCCO)C1=O
InChIInChI=1S/C11H17NO3S/c1-8-9(2)11(15)12(10(8)14)4-7-16-6-3-5-13/h13H,3-7H2,1-2H3
InChIKeyMLVUBWQXCRSXIW-UHFFFAOYSA-N
XLogP0.81
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 50.81
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'}

Analyze 1-[2-(3-hydroxypropylsulfanyl)ethyl]-3,4-dimethylpyrrole-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4-Dimethyl-1-(3-methylsulfanylpropyl)pyrrole-2,5-dione
CID 166738688
3-(2-Hydroxyethylsulfanyl)-1-propylpyrrole-2,5-dione
CID 172380060
N-ethyl-2-(4-hydroxybutan-2-ylsulfanyl)-N-(2-methylprop-2-enyl)acetamide
CID 65417948
N-ethyl-2-(3-hydroxy-2-methylpropyl)sulfanyl-N-(2-methylprop-2-enyl)acetamide
CID 65821508
N-ethyl-2-(3-hydroxypropylsulfanyl)-N-(2-methylprop-2-enyl)acetamide
CID 66115877
1-(4-Hydroxy-3-methylsulfanylbutan-2-yl)-3,4-dimethylpyrrole-2,5-dione
CID 106159427
1-(2-Hydroxy-2-methyl-3-methylsulfanylpropyl)-3,4-dimethylpyrrole-2,5-dione
CID 106246334
1-[2-(3-Hydroxypropylsulfanyl)ethyl]-3-methylpyrrole-2,5-dione
CID 106305059

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-hydroxypropylsulfanyl)ethyl]-3,4-dimethylpyrrole-2,5-dione?
The IUPAC name of 1-[2-(3-hydroxypropylsulfanyl)ethyl]-3,4-dimethylpyrrole-2,5-dione (CID 106305095) is 1-[2-(3-hydroxypropylsulfanyl)ethyl]-3,4-dimethylpyrrole-2,5-dione.
What is the SMILES notation for 1-[2-(3-hydroxypropylsulfanyl)ethyl]-3,4-dimethylpyrrole-2,5-dione?
The canonical SMILES for 1-[2-(3-hydroxypropylsulfanyl)ethyl]-3,4-dimethylpyrrole-2,5-dione is CC1=C(C)C(=O)N(CCSCCCO)C1=O.
What is the InChIKey of 1-[2-(3-hydroxypropylsulfanyl)ethyl]-3,4-dimethylpyrrole-2,5-dione?
The InChIKey is MLVUBWQXCRSXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S/c1-8-9(2)11(15)12(10(8)14)4-7-16-6-3-5-13/h13H,3-7H2,1-2H3.
What are the key properties of 1-[2-(3-hydroxypropylsulfanyl)ethyl]-3,4-dimethylpyrrole-2,5-dione?
1-[2-(3-hydroxypropylsulfanyl)ethyl]-3,4-dimethylpyrrole-2,5-dione has a molecular weight of 243.33 g/mol, XLogP of 0.81, 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]-3,4-dimethylpyrrole-2,5-dione is sourced from PubChem (CID 106305095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).