4-[(3-chlorocyclohepten-1-yl)methyl]thiadiazole

C10H13ClN2S — CID 130550015

IUPAC4-[(3-chlorocyclohepten-1-yl)methyl]thiadiazole
SMILESClC1C=C(Cc2csnn2)CCCC1
InChIInChI=1S/C10H13ClN2S/c11-9-4-2-1-3-8(5-9)6-10-7-14-13-12-10/h5,7,9H,1-4,6H2
InChIKeyFZETZGVOVKPCNM-UHFFFAOYSA-N
MW228.75 g/mol
LogP3.19
Rot. Bonds2

About 4-[(3-chlorocyclohepten-1-yl)methyl]thiadiazole

4-[(3-chlorocyclohepten-1-yl)methyl]thiadiazole (PubChem CID 130550015) has the molecular formula C10H13ClN2S and a molecular weight of 228.75 g/mol. Its IUPAC name is 4-[(3-chlorocyclohepten-1-yl)methyl]thiadiazole.

Molecular Properties

Compound Name4-[(3-chlorocyclohepten-1-yl)methyl]thiadiazole
PubChem CID130550015
Molecular FormulaC10H13ClN2S
Molecular Weight228.75 g/mol
Exact Mass228.05
IUPAC Name4-[(3-chlorocyclohepten-1-yl)methyl]thiadiazole
SMILESClC1C=C(Cc2csnn2)CCCC1
InChIInChI=1S/C10H13ClN2S/c11-9-4-2-1-3-8(5-9)6-10-7-14-13-12-10/h5,7,9H,1-4,6H2
InChIKeyFZETZGVOVKPCNM-UHFFFAOYSA-N
XLogP3.19
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.75
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorocyclohepten-1-yl)methyl]thiadiazole?
The IUPAC name of 4-[(3-chlorocyclohepten-1-yl)methyl]thiadiazole (CID 130550015) is 4-[(3-chlorocyclohepten-1-yl)methyl]thiadiazole.
What is the SMILES notation for 4-[(3-chlorocyclohepten-1-yl)methyl]thiadiazole?
The canonical SMILES for 4-[(3-chlorocyclohepten-1-yl)methyl]thiadiazole is ClC1C=C(Cc2csnn2)CCCC1.
What is the InChIKey of 4-[(3-chlorocyclohepten-1-yl)methyl]thiadiazole?
The InChIKey is FZETZGVOVKPCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2S/c11-9-4-2-1-3-8(5-9)6-10-7-14-13-12-10/h5,7,9H,1-4,6H2.
What are the key properties of 4-[(3-chlorocyclohepten-1-yl)methyl]thiadiazole?
4-[(3-chlorocyclohepten-1-yl)methyl]thiadiazole has a molecular weight of 228.75 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorocyclohepten-1-yl)methyl]thiadiazole is sourced from PubChem (CID 130550015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).