2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)sulfonyl]ethanesulfonyl chloride

C8H13ClN2O4S3 — CID 65274744

IUPAC2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)sulfonyl]ethanesulfonyl chloride
SMILESCC(C)(C)c1nsc(S(=O)(=O)CCS(=O)(=O)Cl)n1
InChIInChI=1S/C8H13ClN2O4S3/c1-8(2,3)6-10-7(16-11-6)17(12,13)4-5-18(9,14)15/h4-5H2,1-3H3
InChIKeyRWHYNQOARWANSW-UHFFFAOYSA-N
MW332.86 g/mol
LogP1.18
Rot. Bonds4

About 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)sulfonyl]ethanesulfonyl chloride

2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)sulfonyl]ethanesulfonyl chloride (PubChem CID 65274744) has the molecular formula C8H13ClN2O4S3 and a molecular weight of 332.86 g/mol. Its IUPAC name is 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)sulfonyl]ethanesulfonyl chloride.

Molecular Properties

Compound Name2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)sulfonyl]ethanesulfonyl chloride
PubChem CID65274744
Molecular FormulaC8H13ClN2O4S3
Molecular Weight332.86 g/mol
Exact Mass331.97
IUPAC Name2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)sulfonyl]ethanesulfonyl chloride
SMILESCC(C)(C)c1nsc(S(=O)(=O)CCS(=O)(=O)Cl)n1
InChIInChI=1S/C8H13ClN2O4S3/c1-8(2,3)6-10-7(16-11-6)17(12,13)4-5-18(9,14)15/h4-5H2,1-3H3
InChIKeyRWHYNQOARWANSW-UHFFFAOYSA-N
XLogP1.18
TPSA94.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.86
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)sulfonyl]ethanesulfonyl chloride?
The IUPAC name of 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)sulfonyl]ethanesulfonyl chloride (CID 65274744) is 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)sulfonyl]ethanesulfonyl chloride.
What is the SMILES notation for 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)sulfonyl]ethanesulfonyl chloride?
The canonical SMILES for 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)sulfonyl]ethanesulfonyl chloride is CC(C)(C)c1nsc(S(=O)(=O)CCS(=O)(=O)Cl)n1.
What is the InChIKey of 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)sulfonyl]ethanesulfonyl chloride?
The InChIKey is RWHYNQOARWANSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN2O4S3/c1-8(2,3)6-10-7(16-11-6)17(12,13)4-5-18(9,14)15/h4-5H2,1-3H3.
What are the key properties of 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)sulfonyl]ethanesulfonyl chloride?
2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)sulfonyl]ethanesulfonyl chloride has a molecular weight of 332.86 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)sulfonyl]ethanesulfonyl chloride is sourced from PubChem (CID 65274744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).