2-(chloromethyl)-5-propan-2-yl-1,3,4-thiadiazole

C6H9ClN2S — CID 23462299

IUPAC2-(chloromethyl)-5-propan-2-yl-1,3,4-thiadiazole
SMILESCC(C)c1nnc(CCl)s1
InChIInChI=1S/C6H9ClN2S/c1-4(2)6-9-8-5(3-7)10-6/h4H,3H2,1-2H3
InChIKeyQWWJMPKVYFAAML-UHFFFAOYSA-N
MW176.67 g/mol
LogP2.40
Rot. Bonds2

About 2-(chloromethyl)-5-propan-2-yl-1,3,4-thiadiazole

2-(chloromethyl)-5-propan-2-yl-1,3,4-thiadiazole (PubChem CID 23462299) has the molecular formula C6H9ClN2S and a molecular weight of 176.67 g/mol. Its IUPAC name is 2-(chloromethyl)-5-propan-2-yl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-propan-2-yl-1,3,4-thiadiazole
PubChem CID23462299
Molecular FormulaC6H9ClN2S
Molecular Weight176.67 g/mol
Exact Mass176.02
IUPAC Name2-(chloromethyl)-5-propan-2-yl-1,3,4-thiadiazole
SMILESCC(C)c1nnc(CCl)s1
InChIInChI=1S/C6H9ClN2S/c1-4(2)6-9-8-5(3-7)10-6/h4H,3H2,1-2H3
InChIKeyQWWJMPKVYFAAML-UHFFFAOYSA-N
XLogP2.40
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.67
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(Chloromethyl)-5-cyclopropyl-1,3,4-thiadiazole
CID 2757679
2-tert-Butyl-5-chloromethyl-1,3,4-thiadiazole
CID 2757264
2-(Chloromethyl)-5-methyl-1,3,4-thiadiazole
CID 15582007
2-(Chloromethyl)-5-ethyl-1,3,4-thiadiazole
CID 23462341
2,5-Diisopropyl-1,3,4-thiadiazole
CID 6451666
2-(Chloromethyl)-5-cyclobutyl-1,3,4-thiadiazole
CID 65695005
2-(Chloromethyl)-5-(1,1-difluoroethyl)-1,3,4-thiadiazole
CID 130635213
2,5-Bis(2-chloro-1,1-dimethylethyl)-1,3,4-thiadiazole
CID 615610
2-(1-Fluoroethyl)-5-propan-2-yl-1,3,4-thiadiazole
CID 170195634
2-(1-Chloroethyl)-5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole
CID 65693572
2-(1-Chloroethyl)-5-(difluoromethyl)-1,3,4-thiadiazole
CID 65695033
2-(1-Chloroethyl)-5-(3,3,3-trifluoropropyl)-1,3,4-thiadiazole
CID 65714045

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-propan-2-yl-1,3,4-thiadiazole?
The IUPAC name of 2-(chloromethyl)-5-propan-2-yl-1,3,4-thiadiazole (CID 23462299) is 2-(chloromethyl)-5-propan-2-yl-1,3,4-thiadiazole.
What is the SMILES notation for 2-(chloromethyl)-5-propan-2-yl-1,3,4-thiadiazole?
The canonical SMILES for 2-(chloromethyl)-5-propan-2-yl-1,3,4-thiadiazole is CC(C)c1nnc(CCl)s1.
What is the InChIKey of 2-(chloromethyl)-5-propan-2-yl-1,3,4-thiadiazole?
The InChIKey is QWWJMPKVYFAAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN2S/c1-4(2)6-9-8-5(3-7)10-6/h4H,3H2,1-2H3.
What are the key properties of 2-(chloromethyl)-5-propan-2-yl-1,3,4-thiadiazole?
2-(chloromethyl)-5-propan-2-yl-1,3,4-thiadiazole has a molecular weight of 176.67 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-propan-2-yl-1,3,4-thiadiazole is sourced from PubChem (CID 23462299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).