methanethiol;3-methylsulfanyl-1-propylpyrrolidine-2,5-dione;1-propylpyrrole-2,5-dione

C16H26N2O4S2 — CID 158664345

IUPACmethanethiol;3-methylsulfanyl-1-propylpyrrolidine-2,5-dione;1-propylpyrrole-2,5-dione
SMILESCCCN1C(=O)C=CC1=O.CCCN1C(=O)CC(SC)C1=O.CS
InChIInChI=1S/C8H13NO2S.C7H9NO2.CH4S/c1-3-4-9-7(10)5-6(12-2)8(9)11;1-2-5-8-6(9)3-4-7(8)10;1-2/h6H,3-5H2,1-2H3;3-4H,2,5H2,1H3;2H,1H3
InChIKeyIDDWMLGIASGSFO-UHFFFAOYSA-N
MW374.53 g/mol
LogP1.75
Rot. Bonds5

About methanethiol;3-methylsulfanyl-1-propylpyrrolidine-2,5-dione;1-propylpyrrole-2,5-dione

methanethiol;3-methylsulfanyl-1-propylpyrrolidine-2,5-dione;1-propylpyrrole-2,5-dione (PubChem CID 158664345) has the molecular formula C16H26N2O4S2 and a molecular weight of 374.53 g/mol. Its IUPAC name is methanethiol;3-methylsulfanyl-1-propylpyrrolidine-2,5-dione;1-propylpyrrole-2,5-dione.

Molecular Properties

Compound Namemethanethiol;3-methylsulfanyl-1-propylpyrrolidine-2,5-dione;1-propylpyrrole-2,5-dione
PubChem CID158664345
Molecular FormulaC16H26N2O4S2
Molecular Weight374.53 g/mol
Exact Mass374.13
IUPAC Namemethanethiol;3-methylsulfanyl-1-propylpyrrolidine-2,5-dione;1-propylpyrrole-2,5-dione
SMILESCCCN1C(=O)C=CC1=O.CCCN1C(=O)CC(SC)C1=O.CS
InChIInChI=1S/C8H13NO2S.C7H9NO2.CH4S/c1-3-4-9-7(10)5-6(12-2)8(9)11;1-2-5-8-6(9)3-4-7(8)10;1-2/h6H,3-5H2,1-2H3;3-4H,2,5H2,1H3;2H,1H3
InChIKeyIDDWMLGIASGSFO-UHFFFAOYSA-N
XLogP1.75
TPSA74.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanethiol;3-methylsulfanyl-1-propylpyrrolidine-2,5-dione;1-propylpyrrole-2,5-dione?
The IUPAC name of methanethiol;3-methylsulfanyl-1-propylpyrrolidine-2,5-dione;1-propylpyrrole-2,5-dione (CID 158664345) is methanethiol;3-methylsulfanyl-1-propylpyrrolidine-2,5-dione;1-propylpyrrole-2,5-dione.
What is the SMILES notation for methanethiol;3-methylsulfanyl-1-propylpyrrolidine-2,5-dione;1-propylpyrrole-2,5-dione?
The canonical SMILES for methanethiol;3-methylsulfanyl-1-propylpyrrolidine-2,5-dione;1-propylpyrrole-2,5-dione is CCCN1C(=O)C=CC1=O.CCCN1C(=O)CC(SC)C1=O.CS.
What is the InChIKey of methanethiol;3-methylsulfanyl-1-propylpyrrolidine-2,5-dione;1-propylpyrrole-2,5-dione?
The InChIKey is IDDWMLGIASGSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S.C7H9NO2.CH4S/c1-3-4-9-7(10)5-6(12-2)8(9)11;1-2-5-8-6(9)3-4-7(8)10;1-2/h6H,3-5H2,1-2H3;3-4H,2,5H2,1H3;2H,1H3.
What are the key properties of methanethiol;3-methylsulfanyl-1-propylpyrrolidine-2,5-dione;1-propylpyrrole-2,5-dione?
methanethiol;3-methylsulfanyl-1-propylpyrrolidine-2,5-dione;1-propylpyrrole-2,5-dione has a molecular weight of 374.53 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methanethiol;3-methylsulfanyl-1-propylpyrrolidine-2,5-dione;1-propylpyrrole-2,5-dione is sourced from PubChem (CID 158664345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).