(3E)-3-(hydroxymethylidene)-1-methylsulfanylpyrrolidine-2,4-dione

C6H7NO3S — CID 137417542

IUPAC(3E)-3-(hydroxymethylidene)-1-methylsulfanylpyrrolidine-2,4-dione
SMILESCSN1CC(=O)/C(=C\O)C1=O
InChIInChI=1S/C6H7NO3S/c1-11-7-2-5(9)4(3-8)6(7)10/h3,8H,2H2,1H3/b4-3+
InChIKeyUIDBCBGCRQCMSA-ONEGZZNKSA-N
MW173.19 g/mol
LogP0.12
Rot. Bonds1

About (3E)-3-(hydroxymethylidene)-1-methylsulfanylpyrrolidine-2,4-dione

(3E)-3-(hydroxymethylidene)-1-methylsulfanylpyrrolidine-2,4-dione (PubChem CID 137417542) has the molecular formula C6H7NO3S and a molecular weight of 173.19 g/mol. Its IUPAC name is (3E)-3-(hydroxymethylidene)-1-methylsulfanylpyrrolidine-2,4-dione.

Molecular Properties

Compound Name(3E)-3-(hydroxymethylidene)-1-methylsulfanylpyrrolidine-2,4-dione
PubChem CID137417542
Molecular FormulaC6H7NO3S
Molecular Weight173.19 g/mol
Exact Mass173.01
IUPAC Name(3E)-3-(hydroxymethylidene)-1-methylsulfanylpyrrolidine-2,4-dione
SMILESCSN1CC(=O)/C(=C\O)C1=O
InChIInChI=1S/C6H7NO3S/c1-11-7-2-5(9)4(3-8)6(7)10/h3,8H,2H2,1H3/b4-3+
InChIKeyUIDBCBGCRQCMSA-ONEGZZNKSA-N
XLogP0.12
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.19
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(hydroxymethylidene)-1-methylsulfanylpyrrolidine-2,4-dione?
The IUPAC name of (3E)-3-(hydroxymethylidene)-1-methylsulfanylpyrrolidine-2,4-dione (CID 137417542) is (3E)-3-(hydroxymethylidene)-1-methylsulfanylpyrrolidine-2,4-dione.
What is the SMILES notation for (3E)-3-(hydroxymethylidene)-1-methylsulfanylpyrrolidine-2,4-dione?
The canonical SMILES for (3E)-3-(hydroxymethylidene)-1-methylsulfanylpyrrolidine-2,4-dione is CSN1CC(=O)/C(=C\O)C1=O.
What is the InChIKey of (3E)-3-(hydroxymethylidene)-1-methylsulfanylpyrrolidine-2,4-dione?
The InChIKey is UIDBCBGCRQCMSA-ONEGZZNKSA-N. The full InChI is InChI=1S/C6H7NO3S/c1-11-7-2-5(9)4(3-8)6(7)10/h3,8H,2H2,1H3/b4-3+.
What are the key properties of (3E)-3-(hydroxymethylidene)-1-methylsulfanylpyrrolidine-2,4-dione?
(3E)-3-(hydroxymethylidene)-1-methylsulfanylpyrrolidine-2,4-dione has a molecular weight of 173.19 g/mol, XLogP of 0.12, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(hydroxymethylidene)-1-methylsulfanylpyrrolidine-2,4-dione is sourced from PubChem (CID 137417542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).