3-(4-bromobutyl)-5-propyl-1,3-thiazolidine-2,4-dione

C10H16BrNO2S — CID 13059826

IUPAC3-(4-bromobutyl)-5-propyl-1,3-thiazolidine-2,4-dione
SMILESCCCC1SC(=O)N(CCCCBr)C1=O
InChIInChI=1S/C10H16BrNO2S/c1-2-5-8-9(13)12(10(14)15-8)7-4-3-6-11/h8H,2-7H2,1H3
InChIKeyPGIWMTPXMFEQDS-UHFFFAOYSA-N
MW294.21 g/mol
LogP3.03
Rot. Bonds6

About 3-(4-bromobutyl)-5-propyl-1,3-thiazolidine-2,4-dione

3-(4-bromobutyl)-5-propyl-1,3-thiazolidine-2,4-dione (PubChem CID 13059826) has the molecular formula C10H16BrNO2S and a molecular weight of 294.21 g/mol. Its IUPAC name is 3-(4-bromobutyl)-5-propyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-(4-bromobutyl)-5-propyl-1,3-thiazolidine-2,4-dione
PubChem CID13059826
Molecular FormulaC10H16BrNO2S
Molecular Weight294.21 g/mol
Exact Mass293.01
IUPAC Name3-(4-bromobutyl)-5-propyl-1,3-thiazolidine-2,4-dione
SMILESCCCC1SC(=O)N(CCCCBr)C1=O
InChIInChI=1S/C10H16BrNO2S/c1-2-5-8-9(13)12(10(14)15-8)7-4-3-6-11/h8H,2-7H2,1H3
InChIKeyPGIWMTPXMFEQDS-UHFFFAOYSA-N
XLogP3.03
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.21
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromobutyl)-5-propyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-(4-bromobutyl)-5-propyl-1,3-thiazolidine-2,4-dione (CID 13059826) is 3-(4-bromobutyl)-5-propyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-(4-bromobutyl)-5-propyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-(4-bromobutyl)-5-propyl-1,3-thiazolidine-2,4-dione is CCCC1SC(=O)N(CCCCBr)C1=O.
What is the InChIKey of 3-(4-bromobutyl)-5-propyl-1,3-thiazolidine-2,4-dione?
The InChIKey is PGIWMTPXMFEQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrNO2S/c1-2-5-8-9(13)12(10(14)15-8)7-4-3-6-11/h8H,2-7H2,1H3.
What are the key properties of 3-(4-bromobutyl)-5-propyl-1,3-thiazolidine-2,4-dione?
3-(4-bromobutyl)-5-propyl-1,3-thiazolidine-2,4-dione has a molecular weight of 294.21 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromobutyl)-5-propyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 13059826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).