4-(bromomethyl)-1-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-one

C8H10BrN3OS2 — CID 168504313

IUPAC4-(bromomethyl)-1-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-one
SMILESCSc1nsc(N2CC(CBr)CC2=O)n1
InChIInChI=1S/C8H10BrN3OS2/c1-14-7-10-8(15-11-7)12-4-5(3-9)2-6(12)13/h5H,2-4H2,1H3
InChIKeyIKGFTYFFSQSRSJ-UHFFFAOYSA-N
MW308.23 g/mol
LogP2.01
Rot. Bonds3

About 4-(bromomethyl)-1-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-one

4-(bromomethyl)-1-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-one (PubChem CID 168504313) has the molecular formula C8H10BrN3OS2 and a molecular weight of 308.23 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-1-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-one
PubChem CID168504313
Molecular FormulaC8H10BrN3OS2
Molecular Weight308.23 g/mol
Exact Mass306.94
IUPAC Name4-(bromomethyl)-1-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-one
SMILESCSc1nsc(N2CC(CBr)CC2=O)n1
InChIInChI=1S/C8H10BrN3OS2/c1-14-7-10-8(15-11-7)12-4-5(3-9)2-6(12)13/h5H,2-4H2,1H3
InChIKeyIKGFTYFFSQSRSJ-UHFFFAOYSA-N
XLogP2.01
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.23
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(azidomethyl)-1-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-one
CID 168656574
4-(bromomethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one
CID 168504311
4-(bromomethyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one
CID 168504300
1-(5-bromo-4-tert-butyl-1,3-thiazol-2-yl)-4-(bromomethyl)pyrrolidin-2-one
CID 168503616
4-(bromomethyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168504449
4-(bromomethyl)-1-(1,3-thiazol-2-yl)pyrrolidin-2-one
CID 168506383
4-(aminomethyl)-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-one
CID 168659187
4-(bromomethyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168504168
4-(bromomethyl)-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrrolidin-2-one
CID 168504450
4-(bromomethyl)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168506315
1-(5-bromo-1,3-benzothiazol-2-yl)-4-(bromomethyl)pyrrolidin-2-one
CID 168506318
4-chloro-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-one
CID 168687334

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-one?
The IUPAC name of 4-(bromomethyl)-1-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-one (CID 168504313) is 4-(bromomethyl)-1-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-(bromomethyl)-1-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-one?
The canonical SMILES for 4-(bromomethyl)-1-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-one is CSc1nsc(N2CC(CBr)CC2=O)n1.
What is the InChIKey of 4-(bromomethyl)-1-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-one?
The InChIKey is IKGFTYFFSQSRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrN3OS2/c1-14-7-10-8(15-11-7)12-4-5(3-9)2-6(12)13/h5H,2-4H2,1H3.
What are the key properties of 4-(bromomethyl)-1-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-one?
4-(bromomethyl)-1-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-one has a molecular weight of 308.23 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-one is sourced from PubChem (CID 168504313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).