2-[2-(chloromethyl)azepan-1-yl]-5-methyl-1,3,4-thiadiazole

C10H16ClN3S — CID 116638932

IUPAC2-[2-(chloromethyl)azepan-1-yl]-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(N2CCCCCC2CCl)s1
InChIInChI=1S/C10H16ClN3S/c1-8-12-13-10(15-8)14-6-4-2-3-5-9(14)7-11/h9H,2-7H2,1H3
InChIKeyJNFZTJPQOOGOBY-UHFFFAOYSA-N
MW245.78 g/mol
LogP2.83
Rot. Bonds2

About 2-[2-(chloromethyl)azepan-1-yl]-5-methyl-1,3,4-thiadiazole

2-[2-(chloromethyl)azepan-1-yl]-5-methyl-1,3,4-thiadiazole (PubChem CID 116638932) has the molecular formula C10H16ClN3S and a molecular weight of 245.78 g/mol. Its IUPAC name is 2-[2-(chloromethyl)azepan-1-yl]-5-methyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[2-(chloromethyl)azepan-1-yl]-5-methyl-1,3,4-thiadiazole
PubChem CID116638932
Molecular FormulaC10H16ClN3S
Molecular Weight245.78 g/mol
Exact Mass245.08
IUPAC Name2-[2-(chloromethyl)azepan-1-yl]-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(N2CCCCCC2CCl)s1
InChIInChI=1S/C10H16ClN3S/c1-8-12-13-10(15-8)14-6-4-2-3-5-9(14)7-11/h9H,2-7H2,1H3
InChIKeyJNFZTJPQOOGOBY-UHFFFAOYSA-N
XLogP2.83
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.78
LogP ≤ 52.83
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-[2-(chloromethyl)azepan-1-yl]-5-methyl-1,3,4-thiadiazole?
The IUPAC name of 2-[2-(chloromethyl)azepan-1-yl]-5-methyl-1,3,4-thiadiazole (CID 116638932) is 2-[2-(chloromethyl)azepan-1-yl]-5-methyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[2-(chloromethyl)azepan-1-yl]-5-methyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[2-(chloromethyl)azepan-1-yl]-5-methyl-1,3,4-thiadiazole is Cc1nnc(N2CCCCCC2CCl)s1.
What is the InChIKey of 2-[2-(chloromethyl)azepan-1-yl]-5-methyl-1,3,4-thiadiazole?
The InChIKey is JNFZTJPQOOGOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3S/c1-8-12-13-10(15-8)14-6-4-2-3-5-9(14)7-11/h9H,2-7H2,1H3.
What are the key properties of 2-[2-(chloromethyl)azepan-1-yl]-5-methyl-1,3,4-thiadiazole?
2-[2-(chloromethyl)azepan-1-yl]-5-methyl-1,3,4-thiadiazole has a molecular weight of 245.78 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)azepan-1-yl]-5-methyl-1,3,4-thiadiazole is sourced from PubChem (CID 116638932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).