2-[[1-(bromomethyl)cyclohexyl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole

C11H17BrN2S2 — CID 65002059

IUPAC2-[[1-(bromomethyl)cyclohexyl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(SCC2(CBr)CCCCC2)s1
InChIInChI=1S/C11H17BrN2S2/c1-9-13-14-10(16-9)15-8-11(7-12)5-3-2-4-6-11/h2-8H2,1H3
InChIKeyMELWCQXGEHHXQF-UHFFFAOYSA-N
MW321.31 g/mol
LogP4.28
Rot. Bonds4

About 2-[[1-(bromomethyl)cyclohexyl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole

2-[[1-(bromomethyl)cyclohexyl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole (PubChem CID 65002059) has the molecular formula C11H17BrN2S2 and a molecular weight of 321.31 g/mol. Its IUPAC name is 2-[[1-(bromomethyl)cyclohexyl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[[1-(bromomethyl)cyclohexyl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole
PubChem CID65002059
Molecular FormulaC11H17BrN2S2
Molecular Weight321.31 g/mol
Exact Mass320.00
IUPAC Name2-[[1-(bromomethyl)cyclohexyl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(SCC2(CBr)CCCCC2)s1
InChIInChI=1S/C11H17BrN2S2/c1-9-13-14-10(16-9)15-8-11(7-12)5-3-2-4-6-11/h2-8H2,1H3
InChIKeyMELWCQXGEHHXQF-UHFFFAOYSA-N
XLogP4.28
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(bromomethyl)cyclohexyl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole?
The IUPAC name of 2-[[1-(bromomethyl)cyclohexyl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole (CID 65002059) is 2-[[1-(bromomethyl)cyclohexyl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[[1-(bromomethyl)cyclohexyl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[[1-(bromomethyl)cyclohexyl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole is Cc1nnc(SCC2(CBr)CCCCC2)s1.
What is the InChIKey of 2-[[1-(bromomethyl)cyclohexyl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole?
The InChIKey is MELWCQXGEHHXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2S2/c1-9-13-14-10(16-9)15-8-11(7-12)5-3-2-4-6-11/h2-8H2,1H3.
What are the key properties of 2-[[1-(bromomethyl)cyclohexyl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole?
2-[[1-(bromomethyl)cyclohexyl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole has a molecular weight of 321.31 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(bromomethyl)cyclohexyl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole is sourced from PubChem (CID 65002059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).