3-butylsulfanyl-4-(2-chlorophenyl)pyrrolidine-2,5-dione

C14H16ClNO2S — CID 22165176

IUPAC3-butylsulfanyl-4-(2-chlorophenyl)pyrrolidine-2,5-dione
SMILESCCCCSC1C(=O)NC(=O)C1c1ccccc1Cl
InChIInChI=1S/C14H16ClNO2S/c1-2-3-8-19-12-11(13(17)16-14(12)18)9-6-4-5-7-10(9)15/h4-7,11-12H,2-3,8H2,1H3,(H,16,17,18)
InChIKeyOMCSPJWRYPBXCS-UHFFFAOYSA-N
MW297.81 g/mol
LogP2.98
Rot. Bonds5

About 3-butylsulfanyl-4-(2-chlorophenyl)pyrrolidine-2,5-dione

3-butylsulfanyl-4-(2-chlorophenyl)pyrrolidine-2,5-dione (PubChem CID 22165176) has the molecular formula C14H16ClNO2S and a molecular weight of 297.81 g/mol. Its IUPAC name is 3-butylsulfanyl-4-(2-chlorophenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-butylsulfanyl-4-(2-chlorophenyl)pyrrolidine-2,5-dione
PubChem CID22165176
Molecular FormulaC14H16ClNO2S
Molecular Weight297.81 g/mol
Exact Mass297.06
IUPAC Name3-butylsulfanyl-4-(2-chlorophenyl)pyrrolidine-2,5-dione
SMILESCCCCSC1C(=O)NC(=O)C1c1ccccc1Cl
InChIInChI=1S/C14H16ClNO2S/c1-2-3-8-19-12-11(13(17)16-14(12)18)9-6-4-5-7-10(9)15/h4-7,11-12H,2-3,8H2,1H3,(H,16,17,18)
InChIKeyOMCSPJWRYPBXCS-UHFFFAOYSA-N
XLogP2.98
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butylsulfanyl-4-(2-chlorophenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-butylsulfanyl-4-(2-chlorophenyl)pyrrolidine-2,5-dione (CID 22165176) is 3-butylsulfanyl-4-(2-chlorophenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-butylsulfanyl-4-(2-chlorophenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-butylsulfanyl-4-(2-chlorophenyl)pyrrolidine-2,5-dione is CCCCSC1C(=O)NC(=O)C1c1ccccc1Cl.
What is the InChIKey of 3-butylsulfanyl-4-(2-chlorophenyl)pyrrolidine-2,5-dione?
The InChIKey is OMCSPJWRYPBXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO2S/c1-2-3-8-19-12-11(13(17)16-14(12)18)9-6-4-5-7-10(9)15/h4-7,11-12H,2-3,8H2,1H3,(H,16,17,18).
What are the key properties of 3-butylsulfanyl-4-(2-chlorophenyl)pyrrolidine-2,5-dione?
3-butylsulfanyl-4-(2-chlorophenyl)pyrrolidine-2,5-dione has a molecular weight of 297.81 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfanyl-4-(2-chlorophenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 22165176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).