2-(1-chloroethyl)-5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-thiadiazole

C12H11ClN2S2 — CID 79206363

IUPAC2-(1-chloroethyl)-5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-thiadiazole
SMILESCC(Cl)c1nnc(C2Cc3ccccc3S2)s1
InChIInChI=1S/C12H11ClN2S2/c1-7(13)11-14-15-12(17-11)10-6-8-4-2-3-5-9(8)16-10/h2-5,7,10H,6H2,1H3
InChIKeyDFACIRLDHOYPIL-UHFFFAOYSA-N
MW282.82 g/mol
LogP4.23
Rot. Bonds2

About 2-(1-chloroethyl)-5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-thiadiazole

2-(1-chloroethyl)-5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-thiadiazole (PubChem CID 79206363) has the molecular formula C12H11ClN2S2 and a molecular weight of 282.82 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-thiadiazole
PubChem CID79206363
Molecular FormulaC12H11ClN2S2
Molecular Weight282.82 g/mol
Exact Mass282.01
IUPAC Name2-(1-chloroethyl)-5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-thiadiazole
SMILESCC(Cl)c1nnc(C2Cc3ccccc3S2)s1
InChIInChI=1S/C12H11ClN2S2/c1-7(13)11-14-15-12(17-11)10-6-8-4-2-3-5-9(8)16-10/h2-5,7,10H,6H2,1H3
InChIKeyDFACIRLDHOYPIL-UHFFFAOYSA-N
XLogP4.23
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.82
LogP ≤ 54.23
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-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-thiadiazole?
The IUPAC name of 2-(1-chloroethyl)-5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-thiadiazole (CID 79206363) is 2-(1-chloroethyl)-5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(1-chloroethyl)-5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(1-chloroethyl)-5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-thiadiazole is CC(Cl)c1nnc(C2Cc3ccccc3S2)s1.
What is the InChIKey of 2-(1-chloroethyl)-5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-thiadiazole?
The InChIKey is DFACIRLDHOYPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2S2/c1-7(13)11-14-15-12(17-11)10-6-8-4-2-3-5-9(8)16-10/h2-5,7,10H,6H2,1H3.
What are the key properties of 2-(1-chloroethyl)-5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-thiadiazole?
2-(1-chloroethyl)-5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-thiadiazole has a molecular weight of 282.82 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-thiadiazole is sourced from PubChem (CID 79206363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).