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

C11H11ClN2S2 — CID 79206253

IUPAC2-(1-chloroethyl)-5-(phenylsulfanylmethyl)-1,3,4-thiadiazole
SMILESCC(Cl)c1nnc(CSc2ccccc2)s1
InChIInChI=1S/C11H11ClN2S2/c1-8(12)11-14-13-10(16-11)7-15-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
InChIKeyMRJIQHMLOLIZDZ-UHFFFAOYSA-N
MW270.81 g/mol
LogP4.13
Rot. Bonds4

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

2-(1-chloroethyl)-5-(phenylsulfanylmethyl)-1,3,4-thiadiazole (PubChem CID 79206253) has the molecular formula C11H11ClN2S2 and a molecular weight of 270.81 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5-(phenylsulfanylmethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-5-(phenylsulfanylmethyl)-1,3,4-thiadiazole
PubChem CID79206253
Molecular FormulaC11H11ClN2S2
Molecular Weight270.81 g/mol
Exact Mass270.01
IUPAC Name2-(1-chloroethyl)-5-(phenylsulfanylmethyl)-1,3,4-thiadiazole
SMILESCC(Cl)c1nnc(CSc2ccccc2)s1
InChIInChI=1S/C11H11ClN2S2/c1-8(12)11-14-13-10(16-11)7-15-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
InChIKeyMRJIQHMLOLIZDZ-UHFFFAOYSA-N
XLogP4.13
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 ≤ 54.13
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-(1-chloroethyl)-5-(phenylsulfanylmethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(1-chloroethyl)-5-(phenylsulfanylmethyl)-1,3,4-thiadiazole (CID 79206253) is 2-(1-chloroethyl)-5-(phenylsulfanylmethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(1-chloroethyl)-5-(phenylsulfanylmethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(1-chloroethyl)-5-(phenylsulfanylmethyl)-1,3,4-thiadiazole is CC(Cl)c1nnc(CSc2ccccc2)s1.
What is the InChIKey of 2-(1-chloroethyl)-5-(phenylsulfanylmethyl)-1,3,4-thiadiazole?
The InChIKey is MRJIQHMLOLIZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2S2/c1-8(12)11-14-13-10(16-11)7-15-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3.
What are the key properties of 2-(1-chloroethyl)-5-(phenylsulfanylmethyl)-1,3,4-thiadiazole?
2-(1-chloroethyl)-5-(phenylsulfanylmethyl)-1,3,4-thiadiazole has a molecular weight of 270.81 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-5-(phenylsulfanylmethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 79206253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).