4-(3-chloro-2-methylpropyl)thiadiazole

C6H9ClN2S — CID 130550092

IUPAC4-(3-chloro-2-methylpropyl)thiadiazole
SMILESCC(CCl)Cc1csnn1
InChIInChI=1S/C6H9ClN2S/c1-5(3-7)2-6-4-10-9-8-6/h4-5H,2-3H2,1H3
InChIKeyZMUFQNOVACUNJT-UHFFFAOYSA-N
MW176.67 g/mol
LogP1.96
Rot. Bonds3

About 4-(3-chloro-2-methylpropyl)thiadiazole

4-(3-chloro-2-methylpropyl)thiadiazole (PubChem CID 130550092) has the molecular formula C6H9ClN2S and a molecular weight of 176.67 g/mol. Its IUPAC name is 4-(3-chloro-2-methylpropyl)thiadiazole.

Molecular Properties

Compound Name4-(3-chloro-2-methylpropyl)thiadiazole
PubChem CID130550092
Molecular FormulaC6H9ClN2S
Molecular Weight176.67 g/mol
Exact Mass176.02
IUPAC Name4-(3-chloro-2-methylpropyl)thiadiazole
SMILESCC(CCl)Cc1csnn1
InChIInChI=1S/C6H9ClN2S/c1-5(3-7)2-6-4-10-9-8-6/h4-5H,2-3H2,1H3
InChIKeyZMUFQNOVACUNJT-UHFFFAOYSA-N
XLogP1.96
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.67
LogP ≤ 51.96
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

Isobutylthiadiazole
CID 118148363
4-(2,2-Dimethylpropyl)thiadiazole
CID 58612134
4-Butan-2-ylthiadiazole
CID 89062266
4-(3-Chloropropyl)-1,2,3-thiadiazole
CID 130550084
4-(3-Methylbutyl)thiadiazole
CID 138606593
4-(3-Methylbutan-2-yl)thiadiazole
CID 148804206
2-Methyl-4-(2-methylpropyl)thiadiazol-2-ium
CID 155657105
1,2-Dichloroethane;4-propan-2-ylthiadiazole
CID 160851276
4-(1-Chloropentan-3-yl)thiadiazole
CID 174275082
4-(2-Chlorocyclohexyl)thiadiazole
CID 129988239
4-[(2-Chlorocyclohexyl)methyl]thiadiazole
CID 130549780
4-[(2-Chlorocycloheptyl)methyl]thiadiazole
CID 130549782

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-methylpropyl)thiadiazole?
The IUPAC name of 4-(3-chloro-2-methylpropyl)thiadiazole (CID 130550092) is 4-(3-chloro-2-methylpropyl)thiadiazole.
What is the SMILES notation for 4-(3-chloro-2-methylpropyl)thiadiazole?
The canonical SMILES for 4-(3-chloro-2-methylpropyl)thiadiazole is CC(CCl)Cc1csnn1.
What is the InChIKey of 4-(3-chloro-2-methylpropyl)thiadiazole?
The InChIKey is ZMUFQNOVACUNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN2S/c1-5(3-7)2-6-4-10-9-8-6/h4-5H,2-3H2,1H3.
What are the key properties of 4-(3-chloro-2-methylpropyl)thiadiazole?
4-(3-chloro-2-methylpropyl)thiadiazole has a molecular weight of 176.67 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-methylpropyl)thiadiazole is sourced from PubChem (CID 130550092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).