4-(3-chloro-2,2-dimethylpropyl)thiadiazole

C7H11ClN2S — CID 130550085

IUPAC4-(3-chloro-2,2-dimethylpropyl)thiadiazole
SMILESCC(C)(CCl)Cc1csnn1
InChIInChI=1S/C7H11ClN2S/c1-7(2,5-8)3-6-4-11-10-9-6/h4H,3,5H2,1-2H3
InChIKeyIJDNNSNGWRBVJB-UHFFFAOYSA-N
MW190.70 g/mol
LogP2.35
Rot. Bonds3

About 4-(3-chloro-2,2-dimethylpropyl)thiadiazole

4-(3-chloro-2,2-dimethylpropyl)thiadiazole (PubChem CID 130550085) has the molecular formula C7H11ClN2S and a molecular weight of 190.70 g/mol. Its IUPAC name is 4-(3-chloro-2,2-dimethylpropyl)thiadiazole.

Molecular Properties

Compound Name4-(3-chloro-2,2-dimethylpropyl)thiadiazole
PubChem CID130550085
Molecular FormulaC7H11ClN2S
Molecular Weight190.70 g/mol
Exact Mass190.03
IUPAC Name4-(3-chloro-2,2-dimethylpropyl)thiadiazole
SMILESCC(C)(CCl)Cc1csnn1
InChIInChI=1S/C7H11ClN2S/c1-7(2,5-8)3-6-4-11-10-9-6/h4H,3,5H2,1-2H3
InChIKeyIJDNNSNGWRBVJB-UHFFFAOYSA-N
XLogP2.35
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.70
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-(3-chloro-2,2-dimethylpropyl)thiadiazole?
The IUPAC name of 4-(3-chloro-2,2-dimethylpropyl)thiadiazole (CID 130550085) is 4-(3-chloro-2,2-dimethylpropyl)thiadiazole.
What is the SMILES notation for 4-(3-chloro-2,2-dimethylpropyl)thiadiazole?
The canonical SMILES for 4-(3-chloro-2,2-dimethylpropyl)thiadiazole is CC(C)(CCl)Cc1csnn1.
What is the InChIKey of 4-(3-chloro-2,2-dimethylpropyl)thiadiazole?
The InChIKey is IJDNNSNGWRBVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClN2S/c1-7(2,5-8)3-6-4-11-10-9-6/h4H,3,5H2,1-2H3.
What are the key properties of 4-(3-chloro-2,2-dimethylpropyl)thiadiazole?
4-(3-chloro-2,2-dimethylpropyl)thiadiazole has a molecular weight of 190.70 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2,2-dimethylpropyl)thiadiazole is sourced from PubChem (CID 130550085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).