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

C10H16ClN3S — CID 131007587

IUPAC2-[3-(chloromethyl)-2-ethylpyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole
SMILESCCC1C(CCl)CCN1c1nnc(C)s1
InChIInChI=1S/C10H16ClN3S/c1-3-9-8(6-11)4-5-14(9)10-13-12-7(2)15-10/h8-9H,3-6H2,1-2H3
InChIKeyXASJBRPAHYMQDJ-UHFFFAOYSA-N
MW245.78 g/mol
LogP2.69
Rot. Bonds3

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

2-[3-(chloromethyl)-2-ethylpyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole (PubChem CID 131007587) has the molecular formula C10H16ClN3S and a molecular weight of 245.78 g/mol. Its IUPAC name is 2-[3-(chloromethyl)-2-ethylpyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[3-(chloromethyl)-2-ethylpyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole
PubChem CID131007587
Molecular FormulaC10H16ClN3S
Molecular Weight245.78 g/mol
Exact Mass245.08
IUPAC Name2-[3-(chloromethyl)-2-ethylpyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole
SMILESCCC1C(CCl)CCN1c1nnc(C)s1
InChIInChI=1S/C10H16ClN3S/c1-3-9-8(6-11)4-5-14(9)10-13-12-7(2)15-10/h8-9H,3-6H2,1-2H3
InChIKeyXASJBRPAHYMQDJ-UHFFFAOYSA-N
XLogP2.69
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.78
LogP ≤ 52.69
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-[3-(chloromethyl)-2-ethylpyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole?
The IUPAC name of 2-[3-(chloromethyl)-2-ethylpyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole (CID 131007587) is 2-[3-(chloromethyl)-2-ethylpyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[3-(chloromethyl)-2-ethylpyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[3-(chloromethyl)-2-ethylpyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole is CCC1C(CCl)CCN1c1nnc(C)s1.
What is the InChIKey of 2-[3-(chloromethyl)-2-ethylpyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole?
The InChIKey is XASJBRPAHYMQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3S/c1-3-9-8(6-11)4-5-14(9)10-13-12-7(2)15-10/h8-9H,3-6H2,1-2H3.
What are the key properties of 2-[3-(chloromethyl)-2-ethylpyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole?
2-[3-(chloromethyl)-2-ethylpyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole has a molecular weight of 245.78 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(chloromethyl)-2-ethylpyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole is sourced from PubChem (CID 131007587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).