1-methylsulfanyl-3-propan-2-ylsulfanylpyrrolidine-2,5-dione

C8H13NO2S2 — CID 154954072

IUPAC1-methylsulfanyl-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
SMILESCSN1C(=O)CC(SC(C)C)C1=O
InChIInChI=1S/C8H13NO2S2/c1-5(2)13-6-4-7(10)9(12-3)8(6)11/h5-6H,4H2,1-3H3
InChIKeyMSFJKJFKMHNRTE-UHFFFAOYSA-N
MW219.33 g/mol
LogP1.53
Rot. Bonds3

About 1-methylsulfanyl-3-propan-2-ylsulfanylpyrrolidine-2,5-dione

1-methylsulfanyl-3-propan-2-ylsulfanylpyrrolidine-2,5-dione (PubChem CID 154954072) has the molecular formula C8H13NO2S2 and a molecular weight of 219.33 g/mol. Its IUPAC name is 1-methylsulfanyl-3-propan-2-ylsulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-methylsulfanyl-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
PubChem CID154954072
Molecular FormulaC8H13NO2S2
Molecular Weight219.33 g/mol
Exact Mass219.04
IUPAC Name1-methylsulfanyl-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
SMILESCSN1C(=O)CC(SC(C)C)C1=O
InChIInChI=1S/C8H13NO2S2/c1-5(2)13-6-4-7(10)9(12-3)8(6)11/h5-6H,4H2,1-3H3
InChIKeyMSFJKJFKMHNRTE-UHFFFAOYSA-N
XLogP1.53
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl) acetate
CID 166731682
1-[(4-acetylcyclohexyl)methyl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
CID 134491687
(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl) 2-methylpropanoate;1-propan-2-yl-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
CID 159700204
1-[(E)-1-amino-3-oxobut-1-en-2-yl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
CID 176986682
5-methyl-1-propan-2-yl-3-propan-2-ylsulfanylpyrrolidin-2-one
CID 129157172
methane;1-(7-methyl-6-oxooctyl)-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
CID 167621427
methyl 4-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)benzoate
CID 23775014
4-[(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)methyl]-N-hydroxycyclohexane-1-carboxamide;ethane;molecular hydrogen
CID 144786297
1-pentan-2-yl-3-pentan-2-ylsulfanylpyrrolidine-2,5-dione
CID 155453161
3-(1-aminopropan-2-ylsulfanyl)-1-cyclopropylpyrrolidine-2,5-dione
CID 66219616
1-(3-methylbutyl)-3-methylsulfanylpyrrolidine-2,5-dione
CID 130466769
1-chloro-3-methylsulfanylpyrrolidine-2,5-dione
CID 142806162

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanyl-3-propan-2-ylsulfanylpyrrolidine-2,5-dione?
The IUPAC name of 1-methylsulfanyl-3-propan-2-ylsulfanylpyrrolidine-2,5-dione (CID 154954072) is 1-methylsulfanyl-3-propan-2-ylsulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-methylsulfanyl-3-propan-2-ylsulfanylpyrrolidine-2,5-dione?
The canonical SMILES for 1-methylsulfanyl-3-propan-2-ylsulfanylpyrrolidine-2,5-dione is CSN1C(=O)CC(SC(C)C)C1=O.
What is the InChIKey of 1-methylsulfanyl-3-propan-2-ylsulfanylpyrrolidine-2,5-dione?
The InChIKey is MSFJKJFKMHNRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S2/c1-5(2)13-6-4-7(10)9(12-3)8(6)11/h5-6H,4H2,1-3H3.
What are the key properties of 1-methylsulfanyl-3-propan-2-ylsulfanylpyrrolidine-2,5-dione?
1-methylsulfanyl-3-propan-2-ylsulfanylpyrrolidine-2,5-dione has a molecular weight of 219.33 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanyl-3-propan-2-ylsulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 154954072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).