2-ethylsulfonyl-5-pentan-2-ylsulfinyl-1,3,4-thiadiazole

C9H16N2O3S3 — CID 12889547

IUPAC2-ethylsulfonyl-5-pentan-2-ylsulfinyl-1,3,4-thiadiazole
SMILESCCCC(C)S(=O)c1nnc(S(=O)(=O)CC)s1
InChIInChI=1S/C9H16N2O3S3/c1-4-6-7(3)16(12)8-10-11-9(15-8)17(13,14)5-2/h7H,4-6H2,1-3H3
InChIKeyCSQIUYCTHDBODM-UHFFFAOYSA-N
MW296.44 g/mol
LogP1.63
Rot. Bonds6

About 2-ethylsulfonyl-5-pentan-2-ylsulfinyl-1,3,4-thiadiazole

2-ethylsulfonyl-5-pentan-2-ylsulfinyl-1,3,4-thiadiazole (PubChem CID 12889547) has the molecular formula C9H16N2O3S3 and a molecular weight of 296.44 g/mol. Its IUPAC name is 2-ethylsulfonyl-5-pentan-2-ylsulfinyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-ethylsulfonyl-5-pentan-2-ylsulfinyl-1,3,4-thiadiazole
PubChem CID12889547
Molecular FormulaC9H16N2O3S3
Molecular Weight296.44 g/mol
Exact Mass296.03
IUPAC Name2-ethylsulfonyl-5-pentan-2-ylsulfinyl-1,3,4-thiadiazole
SMILESCCCC(C)S(=O)c1nnc(S(=O)(=O)CC)s1
InChIInChI=1S/C9H16N2O3S3/c1-4-6-7(3)16(12)8-10-11-9(15-8)17(13,14)5-2/h7H,4-6H2,1-3H3
InChIKeyCSQIUYCTHDBODM-UHFFFAOYSA-N
XLogP1.63
TPSA76.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-5-pentan-2-ylsulfinyl-1,3,4-thiadiazole?
The IUPAC name of 2-ethylsulfonyl-5-pentan-2-ylsulfinyl-1,3,4-thiadiazole (CID 12889547) is 2-ethylsulfonyl-5-pentan-2-ylsulfinyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-ethylsulfonyl-5-pentan-2-ylsulfinyl-1,3,4-thiadiazole?
The canonical SMILES for 2-ethylsulfonyl-5-pentan-2-ylsulfinyl-1,3,4-thiadiazole is CCCC(C)S(=O)c1nnc(S(=O)(=O)CC)s1.
What is the InChIKey of 2-ethylsulfonyl-5-pentan-2-ylsulfinyl-1,3,4-thiadiazole?
The InChIKey is CSQIUYCTHDBODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3S3/c1-4-6-7(3)16(12)8-10-11-9(15-8)17(13,14)5-2/h7H,4-6H2,1-3H3.
What are the key properties of 2-ethylsulfonyl-5-pentan-2-ylsulfinyl-1,3,4-thiadiazole?
2-ethylsulfonyl-5-pentan-2-ylsulfinyl-1,3,4-thiadiazole has a molecular weight of 296.44 g/mol, XLogP of 1.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-5-pentan-2-ylsulfinyl-1,3,4-thiadiazole is sourced from PubChem (CID 12889547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).