2-[[1-(bromomethyl)cyclopent-3-en-1-yl]methyl]-5-methyl-1,3,4-thiadiazole

C10H13BrN2S — CID 164661739

IUPAC2-[[1-(bromomethyl)cyclopent-3-en-1-yl]methyl]-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(CC2(CBr)CC=CC2)s1
InChIInChI=1S/C10H13BrN2S/c1-8-12-13-9(14-8)6-10(7-11)4-2-3-5-10/h2-3H,4-7H2,1H3
InChIKeyNAEWDOBOWMVPAB-UHFFFAOYSA-N
MW273.20 g/mol
LogP3.12
Rot. Bonds3

About 2-[[1-(bromomethyl)cyclopent-3-en-1-yl]methyl]-5-methyl-1,3,4-thiadiazole

2-[[1-(bromomethyl)cyclopent-3-en-1-yl]methyl]-5-methyl-1,3,4-thiadiazole (PubChem CID 164661739) has the molecular formula C10H13BrN2S and a molecular weight of 273.20 g/mol. Its IUPAC name is 2-[[1-(bromomethyl)cyclopent-3-en-1-yl]methyl]-5-methyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[[1-(bromomethyl)cyclopent-3-en-1-yl]methyl]-5-methyl-1,3,4-thiadiazole
PubChem CID164661739
Molecular FormulaC10H13BrN2S
Molecular Weight273.20 g/mol
Exact Mass272.00
IUPAC Name2-[[1-(bromomethyl)cyclopent-3-en-1-yl]methyl]-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(CC2(CBr)CC=CC2)s1
InChIInChI=1S/C10H13BrN2S/c1-8-12-13-9(14-8)6-10(7-11)4-2-3-5-10/h2-3H,4-7H2,1H3
InChIKeyNAEWDOBOWMVPAB-UHFFFAOYSA-N
XLogP3.12
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.20
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(bromomethyl)cyclopent-3-en-1-yl]methyl]-5-methyl-1,3,4-thiadiazole?
The IUPAC name of 2-[[1-(bromomethyl)cyclopent-3-en-1-yl]methyl]-5-methyl-1,3,4-thiadiazole (CID 164661739) is 2-[[1-(bromomethyl)cyclopent-3-en-1-yl]methyl]-5-methyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[[1-(bromomethyl)cyclopent-3-en-1-yl]methyl]-5-methyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[[1-(bromomethyl)cyclopent-3-en-1-yl]methyl]-5-methyl-1,3,4-thiadiazole is Cc1nnc(CC2(CBr)CC=CC2)s1.
What is the InChIKey of 2-[[1-(bromomethyl)cyclopent-3-en-1-yl]methyl]-5-methyl-1,3,4-thiadiazole?
The InChIKey is NAEWDOBOWMVPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2S/c1-8-12-13-9(14-8)6-10(7-11)4-2-3-5-10/h2-3H,4-7H2,1H3.
What are the key properties of 2-[[1-(bromomethyl)cyclopent-3-en-1-yl]methyl]-5-methyl-1,3,4-thiadiazole?
2-[[1-(bromomethyl)cyclopent-3-en-1-yl]methyl]-5-methyl-1,3,4-thiadiazole has a molecular weight of 273.20 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(bromomethyl)cyclopent-3-en-1-yl]methyl]-5-methyl-1,3,4-thiadiazole is sourced from PubChem (CID 164661739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).