2-(2-chloroethyl)-5-(4-methylsulfanylphenyl)-1,3,4-thiadiazole

C11H11ClN2S2 — CID 79206364

IUPAC2-(2-chloroethyl)-5-(4-methylsulfanylphenyl)-1,3,4-thiadiazole
SMILESCSc1ccc(-c2nnc(CCCl)s2)cc1
InChIInChI=1S/C11H11ClN2S2/c1-15-9-4-2-8(3-5-9)11-14-13-10(16-11)6-7-12/h2-5H,6-7H2,1H3
InChIKeyNFHPSIMMHGZVJB-UHFFFAOYSA-N
MW270.81 g/mol
LogP3.71
Rot. Bonds4

About 2-(2-chloroethyl)-5-(4-methylsulfanylphenyl)-1,3,4-thiadiazole

2-(2-chloroethyl)-5-(4-methylsulfanylphenyl)-1,3,4-thiadiazole (PubChem CID 79206364) has the molecular formula C11H11ClN2S2 and a molecular weight of 270.81 g/mol. Its IUPAC name is 2-(2-chloroethyl)-5-(4-methylsulfanylphenyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-5-(4-methylsulfanylphenyl)-1,3,4-thiadiazole
PubChem CID79206364
Molecular FormulaC11H11ClN2S2
Molecular Weight270.81 g/mol
Exact Mass270.01
IUPAC Name2-(2-chloroethyl)-5-(4-methylsulfanylphenyl)-1,3,4-thiadiazole
SMILESCSc1ccc(-c2nnc(CCCl)s2)cc1
InChIInChI=1S/C11H11ClN2S2/c1-15-9-4-2-8(3-5-9)11-14-13-10(16-11)6-7-12/h2-5H,6-7H2,1H3
InChIKeyNFHPSIMMHGZVJB-UHFFFAOYSA-N
XLogP3.71
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.81
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-(2-chloroethyl)-5-(4-methylsulfanylphenyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(2-chloroethyl)-5-(4-methylsulfanylphenyl)-1,3,4-thiadiazole (CID 79206364) is 2-(2-chloroethyl)-5-(4-methylsulfanylphenyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(2-chloroethyl)-5-(4-methylsulfanylphenyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(2-chloroethyl)-5-(4-methylsulfanylphenyl)-1,3,4-thiadiazole is CSc1ccc(-c2nnc(CCCl)s2)cc1.
What is the InChIKey of 2-(2-chloroethyl)-5-(4-methylsulfanylphenyl)-1,3,4-thiadiazole?
The InChIKey is NFHPSIMMHGZVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2S2/c1-15-9-4-2-8(3-5-9)11-14-13-10(16-11)6-7-12/h2-5H,6-7H2,1H3.
What are the key properties of 2-(2-chloroethyl)-5-(4-methylsulfanylphenyl)-1,3,4-thiadiazole?
2-(2-chloroethyl)-5-(4-methylsulfanylphenyl)-1,3,4-thiadiazole has a molecular weight of 270.81 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-5-(4-methylsulfanylphenyl)-1,3,4-thiadiazole is sourced from PubChem (CID 79206364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).