4-[(3-chloro-2-methylcyclopentyl)methyl]thiadiazole

C9H13ClN2S — CID 130550009

IUPAC4-[(3-chloro-2-methylcyclopentyl)methyl]thiadiazole
SMILESCC1C(Cl)CCC1Cc1csnn1
InChIInChI=1S/C9H13ClN2S/c1-6-7(2-3-9(6)10)4-8-5-13-12-11-8/h5-7,9H,2-4H2,1H3
InChIKeyNUQLNNDHGMWUNK-UHFFFAOYSA-N
MW216.74 g/mol
LogP2.73
Rot. Bonds2

About 4-[(3-chloro-2-methylcyclopentyl)methyl]thiadiazole

4-[(3-chloro-2-methylcyclopentyl)methyl]thiadiazole (PubChem CID 130550009) has the molecular formula C9H13ClN2S and a molecular weight of 216.74 g/mol. Its IUPAC name is 4-[(3-chloro-2-methylcyclopentyl)methyl]thiadiazole.

Molecular Properties

Compound Name4-[(3-chloro-2-methylcyclopentyl)methyl]thiadiazole
PubChem CID130550009
Molecular FormulaC9H13ClN2S
Molecular Weight216.74 g/mol
Exact Mass216.05
IUPAC Name4-[(3-chloro-2-methylcyclopentyl)methyl]thiadiazole
SMILESCC1C(Cl)CCC1Cc1csnn1
InChIInChI=1S/C9H13ClN2S/c1-6-7(2-3-9(6)10)4-8-5-13-12-11-8/h5-7,9H,2-4H2,1H3
InChIKeyNUQLNNDHGMWUNK-UHFFFAOYSA-N
XLogP2.73
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.74
LogP ≤ 52.73
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-methylcyclopentyl)methyl]thiadiazole?
The IUPAC name of 4-[(3-chloro-2-methylcyclopentyl)methyl]thiadiazole (CID 130550009) is 4-[(3-chloro-2-methylcyclopentyl)methyl]thiadiazole.
What is the SMILES notation for 4-[(3-chloro-2-methylcyclopentyl)methyl]thiadiazole?
The canonical SMILES for 4-[(3-chloro-2-methylcyclopentyl)methyl]thiadiazole is CC1C(Cl)CCC1Cc1csnn1.
What is the InChIKey of 4-[(3-chloro-2-methylcyclopentyl)methyl]thiadiazole?
The InChIKey is NUQLNNDHGMWUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2S/c1-6-7(2-3-9(6)10)4-8-5-13-12-11-8/h5-7,9H,2-4H2,1H3.
What are the key properties of 4-[(3-chloro-2-methylcyclopentyl)methyl]thiadiazole?
4-[(3-chloro-2-methylcyclopentyl)methyl]thiadiazole has a molecular weight of 216.74 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-2-methylcyclopentyl)methyl]thiadiazole is sourced from PubChem (CID 130550009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).