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

C7H12N2O3S3 — CID 12889546

IUPAC2-ethylsulfonyl-5-propan-2-ylsulfinyl-1,3,4-thiadiazole
SMILESCCS(=O)(=O)c1nnc(S(=O)C(C)C)s1
InChIInChI=1S/C7H12N2O3S3/c1-4-15(11,12)7-9-8-6(13-7)14(10)5(2)3/h5H,4H2,1-3H3
InChIKeyLLZCEECLPNHQIG-UHFFFAOYSA-N
MW268.38 g/mol
LogP0.85
Rot. Bonds4

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

2-ethylsulfonyl-5-propan-2-ylsulfinyl-1,3,4-thiadiazole (PubChem CID 12889546) has the molecular formula C7H12N2O3S3 and a molecular weight of 268.38 g/mol. Its IUPAC name is 2-ethylsulfonyl-5-propan-2-ylsulfinyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-ethylsulfonyl-5-propan-2-ylsulfinyl-1,3,4-thiadiazole
PubChem CID12889546
Molecular FormulaC7H12N2O3S3
Molecular Weight268.38 g/mol
Exact Mass268.00
IUPAC Name2-ethylsulfonyl-5-propan-2-ylsulfinyl-1,3,4-thiadiazole
SMILESCCS(=O)(=O)c1nnc(S(=O)C(C)C)s1
InChIInChI=1S/C7H12N2O3S3/c1-4-15(11,12)7-9-8-6(13-7)14(10)5(2)3/h5H,4H2,1-3H3
InChIKeyLLZCEECLPNHQIG-UHFFFAOYSA-N
XLogP0.85
TPSA76.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-5-propan-2-ylsulfinyl-1,3,4-thiadiazole?
The IUPAC name of 2-ethylsulfonyl-5-propan-2-ylsulfinyl-1,3,4-thiadiazole (CID 12889546) is 2-ethylsulfonyl-5-propan-2-ylsulfinyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-ethylsulfonyl-5-propan-2-ylsulfinyl-1,3,4-thiadiazole?
The canonical SMILES for 2-ethylsulfonyl-5-propan-2-ylsulfinyl-1,3,4-thiadiazole is CCS(=O)(=O)c1nnc(S(=O)C(C)C)s1.
What is the InChIKey of 2-ethylsulfonyl-5-propan-2-ylsulfinyl-1,3,4-thiadiazole?
The InChIKey is LLZCEECLPNHQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O3S3/c1-4-15(11,12)7-9-8-6(13-7)14(10)5(2)3/h5H,4H2,1-3H3.
What are the key properties of 2-ethylsulfonyl-5-propan-2-ylsulfinyl-1,3,4-thiadiazole?
2-ethylsulfonyl-5-propan-2-ylsulfinyl-1,3,4-thiadiazole has a molecular weight of 268.38 g/mol, XLogP of 0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-5-propan-2-ylsulfinyl-1,3,4-thiadiazole is sourced from PubChem (CID 12889546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).