2-(benzenesulfinylmethyl)-5-ethyl-1,3,4-thiadiazole

C11H12N2OS2 — CID 167823191

IUPAC2-(benzenesulfinylmethyl)-5-ethyl-1,3,4-thiadiazole
SMILESCCc1nnc(CS(=O)c2ccccc2)s1
InChIInChI=1S/C11H12N2OS2/c1-2-10-12-13-11(15-10)8-16(14)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyNYCKZWHXKOHPSI-UHFFFAOYSA-N
MW252.36 g/mol
LogP2.41
Rot. Bonds4

About 2-(benzenesulfinylmethyl)-5-ethyl-1,3,4-thiadiazole

2-(benzenesulfinylmethyl)-5-ethyl-1,3,4-thiadiazole (PubChem CID 167823191) has the molecular formula C11H12N2OS2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 2-(benzenesulfinylmethyl)-5-ethyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(benzenesulfinylmethyl)-5-ethyl-1,3,4-thiadiazole
PubChem CID167823191
Molecular FormulaC11H12N2OS2
Molecular Weight252.36 g/mol
Exact Mass252.04
IUPAC Name2-(benzenesulfinylmethyl)-5-ethyl-1,3,4-thiadiazole
SMILESCCc1nnc(CS(=O)c2ccccc2)s1
InChIInChI=1S/C11H12N2OS2/c1-2-10-12-13-11(15-10)8-16(14)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyNYCKZWHXKOHPSI-UHFFFAOYSA-N
XLogP2.41
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfinylmethyl)-5-ethyl-1,3,4-thiadiazole?
The IUPAC name of 2-(benzenesulfinylmethyl)-5-ethyl-1,3,4-thiadiazole (CID 167823191) is 2-(benzenesulfinylmethyl)-5-ethyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-(benzenesulfinylmethyl)-5-ethyl-1,3,4-thiadiazole?
The canonical SMILES for 2-(benzenesulfinylmethyl)-5-ethyl-1,3,4-thiadiazole is CCc1nnc(CS(=O)c2ccccc2)s1.
What is the InChIKey of 2-(benzenesulfinylmethyl)-5-ethyl-1,3,4-thiadiazole?
The InChIKey is NYCKZWHXKOHPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS2/c1-2-10-12-13-11(15-10)8-16(14)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3.
What are the key properties of 2-(benzenesulfinylmethyl)-5-ethyl-1,3,4-thiadiazole?
2-(benzenesulfinylmethyl)-5-ethyl-1,3,4-thiadiazole has a molecular weight of 252.36 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfinylmethyl)-5-ethyl-1,3,4-thiadiazole is sourced from PubChem (CID 167823191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).