2-tert-butylsulfanyl-5-ethylsulfonyl-1,3,4-thiadiazole

C8H14N2O2S3 — CID 57072669

IUPAC2-tert-butylsulfanyl-5-ethylsulfonyl-1,3,4-thiadiazole
SMILESCCS(=O)(=O)c1nnc(SC(C)(C)C)s1
InChIInChI=1S/C8H14N2O2S3/c1-5-15(11,12)7-10-9-6(13-7)14-8(2,3)4/h5H2,1-4H3
InChIKeyFWXAKIUQSMWRTC-UHFFFAOYSA-N
MW266.41 g/mol
LogP2.22
Rot. Bonds3

About 2-tert-butylsulfanyl-5-ethylsulfonyl-1,3,4-thiadiazole

2-tert-butylsulfanyl-5-ethylsulfonyl-1,3,4-thiadiazole (PubChem CID 57072669) has the molecular formula C8H14N2O2S3 and a molecular weight of 266.41 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-5-ethylsulfonyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-tert-butylsulfanyl-5-ethylsulfonyl-1,3,4-thiadiazole
PubChem CID57072669
Molecular FormulaC8H14N2O2S3
Molecular Weight266.41 g/mol
Exact Mass266.02
IUPAC Name2-tert-butylsulfanyl-5-ethylsulfonyl-1,3,4-thiadiazole
SMILESCCS(=O)(=O)c1nnc(SC(C)(C)C)s1
InChIInChI=1S/C8H14N2O2S3/c1-5-15(11,12)7-10-9-6(13-7)14-8(2,3)4/h5H2,1-4H3
InChIKeyFWXAKIUQSMWRTC-UHFFFAOYSA-N
XLogP2.22
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-5-ethylsulfonyl-1,3,4-thiadiazole?
The IUPAC name of 2-tert-butylsulfanyl-5-ethylsulfonyl-1,3,4-thiadiazole (CID 57072669) is 2-tert-butylsulfanyl-5-ethylsulfonyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-tert-butylsulfanyl-5-ethylsulfonyl-1,3,4-thiadiazole?
The canonical SMILES for 2-tert-butylsulfanyl-5-ethylsulfonyl-1,3,4-thiadiazole is CCS(=O)(=O)c1nnc(SC(C)(C)C)s1.
What is the InChIKey of 2-tert-butylsulfanyl-5-ethylsulfonyl-1,3,4-thiadiazole?
The InChIKey is FWXAKIUQSMWRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2S3/c1-5-15(11,12)7-10-9-6(13-7)14-8(2,3)4/h5H2,1-4H3.
What are the key properties of 2-tert-butylsulfanyl-5-ethylsulfonyl-1,3,4-thiadiazole?
2-tert-butylsulfanyl-5-ethylsulfonyl-1,3,4-thiadiazole has a molecular weight of 266.41 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-5-ethylsulfonyl-1,3,4-thiadiazole is sourced from PubChem (CID 57072669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).